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116543-93-2 | 4H-1-Benzopyran-2-carboxylic acid, 6-nitro-4-oxo-, methyl ester
CAS No: 116543-93-2 Catalog No: AG000CQT MDL No:
Product Description
Catalog Number:
AG000CQT
Chemical Name:
4H-1-Benzopyran-2-carboxylic acid, 6-nitro-4-oxo-, methyl ester
CAS Number:
116543-93-2
Molecular Formula:
C11H7NO6
Molecular Weight:
249.1764
IUPAC Name:
methyl 6-nitro-4-oxochromene-2-carboxylate
InChI:
InChI=1S/C11H7NO6/c1-17-11(14)10-5-8(13)7-4-6(12(15)16)2-3-9(7)18-10/h2-5H,1H3
InChI Key:
SYZKZEQMQPJRKQ-UHFFFAOYSA-N
SMILES:
COC(=O)c1cc(=O)c2c(o1)ccc(c2)[N+](=O)[O-]
Properties
Complexity:
424
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.027g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.178g/mol
Monoisotopic Mass:
249.027g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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