2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid

C19H12N2O10 — CID 87239017

IUPAC2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid
SMILESCc1c(O)c([N+](=O)[O-])cc2cc(C(=O)NC(=O)c3ccc(O)c(C(=O)O)c3)c(=O)oc12
InChIInChI=1S/C19H12N2O10/c1-7-14(23)12(21(29)30)6-9-5-11(19(28)31-15(7)9)17(25)20-16(24)8-2-3-13(22)10(4-8)18(26)27/h2-6,22-23H,1H3,(H,26,27)(H,20,24,25)
InChIKeyLYOOPUDXJGTIQB-UHFFFAOYSA-N
MW428.31 g/mol
LogP1.69
Rot. Bonds4

About 2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid

2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid (PubChem CID 87239017) has the molecular formula C19H12N2O10 and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid
PubChem CID87239017
Molecular FormulaC19H12N2O10
Molecular Weight428.31 g/mol
Exact Mass428.05
IUPAC Name2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid
SMILESCc1c(O)c([N+](=O)[O-])cc2cc(C(=O)NC(=O)c3ccc(O)c(C(=O)O)c3)c(=O)oc12
InChIInChI=1S/C19H12N2O10/c1-7-14(23)12(21(29)30)6-9-5-11(19(28)31-15(7)9)17(25)20-16(24)8-2-3-13(22)10(4-8)18(26)27/h2-6,22-23H,1H3,(H,26,27)(H,20,24,25)
InChIKeyLYOOPUDXJGTIQB-UHFFFAOYSA-N
XLogP1.69
TPSA197.28 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-benzyl-N-methyl-8-nitro-2-oxochromene-3-carboxamide
CID 1253507
6-bromo-8-nitro-2-oxochromene-3-carboxylic acid
CID 21236027
2-hydroxy-5-(4-nitrobenzoyl)benzoic acid
CID 151278706
7-hydroxy-8-methyl-6-nitro-4-phenylchromen-2-one
CID 122537803
2-hydroxy-5-(4-nitrophenyl)benzoic acid
CID 69207175
sodium;hydride;2-hydroxy-5-[(4-nitrophenyl)diazenyl]benzoic acid
CID 173234784
N-(4-methyl-2-nitrophenyl)-2-oxo-8-prop-2-enylchromene-3-carboxamide
CID 2888714
2-[(3-hydroxy-4-nitrobenzoyl)amino]benzoic acid
CID 165346961
3-hydroxy-4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoic acid
CID 108744179
6,8-dibromo-N-(2,4-dinitrophenyl)-2-oxochromene-3-carboxamide
CID 21240116
(4-methoxy-3-nitrobenzoyl)carbamic acid;hydrochloride
CID 70634064
2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
CID 174916227

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid (CID 87239017) is 2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid is Cc1c(O)c([N+](=O)[O-])cc2cc(C(=O)NC(=O)c3ccc(O)c(C(=O)O)c3)c(=O)oc12.
What is the InChIKey of 2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid?
The InChIKey is LYOOPUDXJGTIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O10/c1-7-14(23)12(21(29)30)6-9-5-11(19(28)31-15(7)9)17(25)20-16(24)8-2-3-13(22)10(4-8)18(26)27/h2-6,22-23H,1H3,(H,26,27)(H,20,24,25).
What are the key properties of 2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid?
2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid has a molecular weight of 428.31 g/mol, XLogP of 1.69, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carbonyl)carbamoyl]benzoic acid is sourced from PubChem (CID 87239017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).