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126739-90-0 | 1,3-Benzenedicarboxylic acid, 5-cyano-, 1-methyl ester
CAS No: 126739-90-0 Catalog No: AG000T5J MDL No:MFCD08458980
Product Description
Catalog Number:
AG000T5J
Chemical Name:
1,3-Benzenedicarboxylic acid, 5-cyano-, 1-methyl ester
CAS Number:
126739-90-0
Molecular Formula:
C10H6NO4-
Molecular Weight:
204.1589
MDL Number:
MFCD08458980
IUPAC Name:
3-cyano-5-methoxycarbonylbenzoic acid
InChI:
InChI=1S/C10H7NO4/c1-15-10(14)8-3-6(5-11)2-7(4-8)9(12)13/h2-4H,1H3,(H,12,13)
InChI Key:
WHSHUFHWIYUPNQ-UHFFFAOYSA-N
SMILES:
N#Cc1cc(cc(c1)C(=O)[O-])C(=O)OC
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.038g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
205.169g/mol
Monoisotopic Mass:
205.038g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
87.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
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