(1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H13ClN2O3 — CID 107807118

IUPAC(1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H13ClN2O3/c16-12-7-9(8-17)5-6-13(12)18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4H2,(H,18,19)(H,20,21)/t10-,11+/m1/s1
InChIKeyMYAHWKDXSZEREY-MNOVXSKESA-N
MW304.73 g/mol
LogP2.82
Rot. Bonds3

About (1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 107807118) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is (1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID107807118
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name(1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(Cl)c1
InChIInChI=1S/C15H13ClN2O3/c16-12-7-9(8-17)5-6-13(12)18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4H2,(H,18,19)(H,20,21)/t10-,11+/m1/s1
InChIKeyMYAHWKDXSZEREY-MNOVXSKESA-N
XLogP2.82
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid 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

(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40872987
(2R,5S)-5-[(2-chloro-4-cyanophenyl)carbamoyl]oxolane-2-carboxylic acid
CID 107807123
(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477166
2-(2-chloro-4-cyanoanilino)cyclobutane-1-carboxylic acid
CID 107808920
(1S,6S)-6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1114570
N-(2-chloro-4-cyanophenyl)-5-methyloxolane-3-carboxamide
CID 102676300
3-[(2-chloro-5-cyanophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103550953
(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897870
(3R)-N-(2-chloro-4-cyanophenyl)piperidine-3-carboxamide
CID 107807941
1-[(2-chloro-4-cyanophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107809313
(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103775279
(1R,6R)-6-[(2-fluoro-4-thiocyanatophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40812348

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 107807118) is (1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is N#Cc1ccc(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)c(Cl)c1.
What is the InChIKey of (1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is MYAHWKDXSZEREY-MNOVXSKESA-N. The full InChI is InChI=1S/C15H13ClN2O3/c16-12-7-9(8-17)5-6-13(12)18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4H2,(H,18,19)(H,20,21)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 304.73 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2-chloro-4-cyanophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 107807118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).