2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride

C16H9ClN2O5 — CID 14400812

IUPAC2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride
SMILESO=C(Cl)c1ccccc1Nc1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C16H9ClN2O5/c17-15(20)9-5-1-3-7-11(9)18-13-10-6-2-4-8-12(10)24-16(21)14(13)19(22)23/h1-8,18H
InChIKeySRTWZPVHHLJHIR-UHFFFAOYSA-N
MW344.71 g/mol
LogP3.82
Rot. Bonds4

About 2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride

2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride (PubChem CID 14400812) has the molecular formula C16H9ClN2O5 and a molecular weight of 344.71 g/mol. Its IUPAC name is 2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride.

Molecular Properties

Compound Name2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride
PubChem CID14400812
Molecular FormulaC16H9ClN2O5
Molecular Weight344.71 g/mol
Exact Mass344.02
IUPAC Name2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride
SMILESO=C(Cl)c1ccccc1Nc1c([N+](=O)[O-])c(=O)oc2ccccc12
InChIInChI=1S/C16H9ClN2O5/c17-15(20)9-5-1-3-7-11(9)18-13-10-6-2-4-8-12(10)24-16(21)14(13)19(22)23/h1-8,18H
InChIKeySRTWZPVHHLJHIR-UHFFFAOYSA-N
XLogP3.82
TPSA102.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.71
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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

ethyl 2-[(3-nitro-2-oxochromen-4-yl)amino]acetate
CID 3356668
3-nitro-4-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]chromen-2-one
CID 7375866
3-nitro-4-[[(1S,2R,3R)-2,3,5,5-tetramethylcyclohexyl]amino]chromen-2-one
CID 29056290
3-nitro-4-(trioxidanylperoxyperoxy)chromen-2-one
CID 87192168
2-(naphthalen-1-ylamino)benzoyl chloride
CID 54450707
4-ethoxy-3-nitrochromen-2-one
CID 767060
potassium 3-(2-chloroanilino)-1-benzofuran-2-carboxylate
CID 45141552
2,3-dinitrobenzene-1,4-dicarbonyl chloride
CID 71323152
4-[methyl(1-phenylethyl)amino]-3-nitrochromen-2-one
CID 164681902
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
2-acetamidobenzoyl chloride
CID 12520814
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(4-methyl-2-nitrophenyl)urea
CID 35396955

Frequently Asked Questions

What is the IUPAC name of 2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride?
The IUPAC name of 2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride (CID 14400812) is 2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride.
What is the SMILES notation for 2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride?
The canonical SMILES for 2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride is O=C(Cl)c1ccccc1Nc1c([N+](=O)[O-])c(=O)oc2ccccc12.
What is the InChIKey of 2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride?
The InChIKey is SRTWZPVHHLJHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O5/c17-15(20)9-5-1-3-7-11(9)18-13-10-6-2-4-8-12(10)24-16(21)14(13)19(22)23/h1-8,18H.
What are the key properties of 2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride?
2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride has a molecular weight of 344.71 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-nitro-2-oxochromen-4-yl)amino]benzoyl chloride is sourced from PubChem (CID 14400812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).