8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid

C17H10N2O7 — CID 71735033

IUPAC8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid
SMILESO=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10N2O7/c20-13-8-14(17(22)23)26-15-11(13)5-2-6-12(15)18-16(21)9-3-1-4-10(7-9)19(24)25/h1-8H,(H,18,21)(H,22,23)
InChIKeyCJNNDPLFFZCEMI-UHFFFAOYSA-N
MW354.27 g/mol
LogP2.65
Rot. Bonds4

About 8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid

8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid (PubChem CID 71735033) has the molecular formula C17H10N2O7 and a molecular weight of 354.27 g/mol. Its IUPAC name is 8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid
PubChem CID71735033
Molecular FormulaC17H10N2O7
Molecular Weight354.27 g/mol
Exact Mass354.05
IUPAC Name8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid
SMILESO=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H10N2O7/c20-13-8-14(17(22)23)26-15-11(13)5-2-6-12(15)18-16(21)9-3-1-4-10(7-9)19(24)25/h1-8H,(H,18,21)(H,22,23)
InChIKeyCJNNDPLFFZCEMI-UHFFFAOYSA-N
XLogP2.65
TPSA139.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.27
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid?
The IUPAC name of 8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid (CID 71735033) is 8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid is O=C(Nc1cccc2c(=O)cc(C(=O)O)oc12)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid?
The InChIKey is CJNNDPLFFZCEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N2O7/c20-13-8-14(17(22)23)26-15-11(13)5-2-6-12(15)18-16(21)9-3-1-4-10(7-9)19(24)25/h1-8H,(H,18,21)(H,22,23).
What are the key properties of 8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid?
8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid has a molecular weight of 354.27 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-nitrobenzoyl)amino]-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 71735033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).