4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate

C13H14ClN2O4- — CID 7038580

IUPAC4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate
SMILESO=C(NC1CCCCC1)c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C13H15ClN2O4/c14-8-6-10(12(17)11(7-8)16(19)20)13(18)15-9-4-2-1-3-5-9/h6-7,9,17H,1-5H2,(H,15,18)/p-1
InChIKeyPNYKJLYTRNDCCF-UHFFFAOYSA-M
MW297.72 g/mol
LogP2.38
Rot. Bonds3

About 4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate

4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate (PubChem CID 7038580) has the molecular formula C13H14ClN2O4- and a molecular weight of 297.72 g/mol. Its IUPAC name is 4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate.

Molecular Properties

Compound Name4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate
PubChem CID7038580
Molecular FormulaC13H14ClN2O4-
Molecular Weight297.72 g/mol
Exact Mass297.06
IUPAC Name4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate
SMILESO=C(NC1CCCCC1)c1cc(Cl)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C13H15ClN2O4/c14-8-6-10(12(17)11(7-8)16(19)20)13(18)15-9-4-2-1-3-5-9/h6-7,9,17H,1-5H2,(H,15,18)/p-1
InChIKeyPNYKJLYTRNDCCF-UHFFFAOYSA-M
XLogP2.38
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.72
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-cyclooctyl-3-nitrobenzamide
CID 115930862
2-chloro-N-cyclopentyl-5-nitropyridine-4-carboxamide
CID 103730768
2-chloro-N-cycloheptyl-4-nitrobenzamide
CID 732198
2-chloro-N-cyclopentyl-4-(methylamino)-5-nitrobenzamide
CID 59529848
3,5-dichloro-N-cyclopentadecyl-2-hydroxybenzamide
CID 72547632
N-cyclopentyl-5-methyl-2-nitrobenzamide
CID 65462834
N-(4-aminocyclohexyl)-4-chloro-2-nitrobenzamide
CID 62313306
N-cyclohexyl-2-methyl-3,5-dinitrobenzamide;hydrate
CID 51056886
4,5-dichloro-1-N,2-N-dicyclohexylbenzene-1,2-dicarboxamide
CID 23880547
5-chloro-N-cyclohexyl-2-methylbenzamide
CID 83407385
5-chloro-N-cycloheptyl-2-fluorobenzamide
CID 9082182
4-chloro-N-[2-(cycloheptylamino)ethyl]-2-nitrobenzamide
CID 119619506

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate?
The IUPAC name of 4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate (CID 7038580) is 4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate.
What is the SMILES notation for 4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate?
The canonical SMILES for 4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate is O=C(NC1CCCCC1)c1cc(Cl)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate?
The InChIKey is PNYKJLYTRNDCCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H15ClN2O4/c14-8-6-10(12(17)11(7-8)16(19)20)13(18)15-9-4-2-1-3-5-9/h6-7,9,17H,1-5H2,(H,15,18)/p-1.
What are the key properties of 4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate?
4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate has a molecular weight of 297.72 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(cyclohexylcarbamoyl)-6-nitrophenolate is sourced from PubChem (CID 7038580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).