CAS 13290-96-5 | 1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-dimethyl ester | CAS Number 13290-96-5

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13290-96-5 | 1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-dimethyl ester

CAS No: 13290-96-5 Catalog No: AG0011CQ MDL No:MFCD00008429

Product Description

Catalog Number:

AG0011CQ

Chemical Name:

1,3-Benzenedicarboxylic acid, 5-nitro-, 1,3-dimethyl ester

CAS Number:

13290-96-5

Molecular Formula:

C10H9NO6

Molecular Weight:

239.1816

MDL Number:

MFCD00008429

IUPAC Name:

dimethyl 5-nitrobenzene-1,3-dicarboxylate

InChI:

InChI=1S/C10H9NO6/c1-16-9(12)6-3-7(10(13)17-2)5-8(4-6)11(14)15/h3-5H,1-2H3

InChI Key:

GGTSJKFPGKFLCZ-UHFFFAOYSA-N

SMILES:

COC(=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)OC

EC Number:

236-307-3

NSC Number:

93786

Properties

Complexity:

299

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

239.043g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

239.183g/mol

Monoisotopic Mass:

239.043g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

98.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.9

Literature

Title	Journal
Dimethyl 5-nitro-isophthalate.	Acta crystallographica. Section E, Structure reports online 20080901
Synthesis, characterization, and in vivo skeletal localization of a new (99m)Tc-based multidentate phosphonate chelate: 5-Amino-1,3-bis(ethylamine-(N,N dimethyl diphosphonic acid) acetamido) benzene.	Bioorganic & medicinal chemistry 20070115