4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate

C17H9N2O7- — CID 6971912

IUPAC4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIInChI=1S/C17H10N2O7/c20-15(18-11-3-1-9(2-4-11)16(21)22)13-8-10-7-12(19(24)25)5-6-14(10)26-17(13)23/h1-8H,(H,18,20)(H,21,22)/p-1
InChIKeyRKRJJKDKHIMTHI-UHFFFAOYSA-M
MW353.27 g/mol
LogP1.32
Rot. Bonds4

About 4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate

4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate (PubChem CID 6971912) has the molecular formula C17H9N2O7- and a molecular weight of 353.27 g/mol. Its IUPAC name is 4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate.

Molecular Properties

Compound Name4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
PubChem CID6971912
Molecular FormulaC17H9N2O7-
Molecular Weight353.27 g/mol
Exact Mass353.04
IUPAC Name4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
InChIInChI=1S/C17H10N2O7/c20-15(18-11-3-1-9(2-4-11)16(21)22)13-8-10-7-12(19(24)25)5-6-14(10)26-17(13)23/h1-8H,(H,18,20)(H,21,22)/p-1
InChIKeyRKRJJKDKHIMTHI-UHFFFAOYSA-M
XLogP1.32
TPSA142.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

6-nitro-2-oxo-N-phenylchromene-3-carboxamide
CID 739350
N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 1111848
N-(3-hydroxyphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 792576
6-bromo-N-[4-[(4-nitrophenyl)diazenyl]phenyl]-2-oxochromene-3-carboxamide
CID 21240129
methyl 4-methyl-3-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 1247170
N-(2,4-dibromophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 21210385
N-(2,4-dimethylphenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 712627
N-(4-acetylphenyl)-2-imino-6-nitrochromene-3-carboxamide
CID 19574015
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
N-(4-nitrophenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3813171
6-nitro-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 714835
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853

Frequently Asked Questions

What is the IUPAC name of 4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate?
The IUPAC name of 4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate (CID 6971912) is 4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate.
What is the SMILES notation for 4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate?
The canonical SMILES for 4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate is O=C([O-])c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1.
What is the InChIKey of 4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate?
The InChIKey is RKRJJKDKHIMTHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H10N2O7/c20-15(18-11-3-1-9(2-4-11)16(21)22)13-8-10-7-12(19(24)25)5-6-14(10)26-17(13)23/h1-8H,(H,18,20)(H,21,22)/p-1.
What are the key properties of 4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate?
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate has a molecular weight of 353.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate is sourced from PubChem (CID 6971912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).