4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide

C16H9ClN2O5 — CID 2797850

IUPAC4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1cc2cc([N+](=O)[O-])ccc2oc1=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H9ClN2O5/c17-11-3-1-9(2-4-11)15(20)18-13-8-10-7-12(19(22)23)5-6-14(10)24-16(13)21/h1-8H,(H,18,20)
InChIKeyAIWNUUHRMLXQEF-UHFFFAOYSA-N
MW344.71 g/mol
LogP3.61
Rot. Bonds3

About 4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide

4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide (PubChem CID 2797850) has the molecular formula C16H9ClN2O5 and a molecular weight of 344.71 g/mol. Its IUPAC name is 4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide
PubChem CID2797850
Molecular FormulaC16H9ClN2O5
Molecular Weight344.71 g/mol
Exact Mass344.02
IUPAC Name4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide
SMILESO=C(Nc1cc2cc([N+](=O)[O-])ccc2oc1=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H9ClN2O5/c17-11-3-1-9(2-4-11)15(20)18-13-8-10-7-12(19(22)23)5-6-14(10)24-16(13)21/h1-8H,(H,18,20)
InChIKeyAIWNUUHRMLXQEF-UHFFFAOYSA-N
XLogP3.61
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.71
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907
3,4-dimethyl-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 4558151
2-methoxy-5-nitro-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 15994043
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
4-nitro-N-(3-oxobenzo[f]chromen-2-yl)benzamide
CID 15999780
N-(6-chloro-2-oxochromen-3-yl)-3,4-dimethoxybenzamide
CID 1208241
4-[(6-nitro-2-oxochromene-3-carbonyl)amino]benzoate
CID 6971912
4-chloro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 4168190
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
N-(3,4-dichlorophenyl)-6-nitro-2-oxochromene-3-carboxamide
CID 1111848
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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide?
The IUPAC name of 4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide (CID 2797850) is 4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide.
What is the SMILES notation for 4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide?
The canonical SMILES for 4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide is O=C(Nc1cc2cc([N+](=O)[O-])ccc2oc1=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide?
The InChIKey is AIWNUUHRMLXQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O5/c17-11-3-1-9(2-4-11)15(20)18-13-8-10-7-12(19(22)23)5-6-14(10)24-16(13)21/h1-8H,(H,18,20).
What are the key properties of 4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide?
4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide has a molecular weight of 344.71 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6-nitro-2-oxochromen-3-yl)benzamide is sourced from PubChem (CID 2797850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).