2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid

C15H15ClN2O3 — CID 43402252

IUPAC2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1Cl
InChIInChI=1S/C15H15ClN2O3/c16-13-7-10(6-5-9(13)8-17)18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7,11-12H,1-4H2,(H,18,19)(H,20,21)
InChIKeyPRJFETXBIPCALG-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.04
Rot. Bonds3

About 2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid

2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 43402252) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID43402252
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1Cl
InChIInChI=1S/C15H15ClN2O3/c16-13-7-10(6-5-9(13)8-17)18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7,11-12H,1-4H2,(H,18,19)(H,20,21)
InChIKeyPRJFETXBIPCALG-UHFFFAOYSA-N
XLogP3.04
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chloro-3-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402776
trans-(1R,2R)-2-[(3,4-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 763889
4-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782603
2-[(3-chloro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2856466
(2R)-N-(3-chloro-4-cyanophenyl)oxolane-2-carboxamide
CID 900578
N-(3-chloro-4-cyanophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63715589
cis-(1S,2R)-2-[(4-bromo-3-chlorophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 114093284
cis-(1S,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 23013496
trans-(1R,2R)-2-[(4-chloro-3-nitrophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 6545205
cis-(1S,2R)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623421
trans-(1S,2S)-2-[(3-cyanothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40623425
trans-(1S,2S)-2-[(3,5-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 888025

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid (CID 43402252) is 2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid is N#Cc1ccc(NC(=O)C2CCCCC2C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PRJFETXBIPCALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c16-13-7-10(6-5-9(13)8-17)18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7,11-12H,1-4H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid?
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 306.75 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 43402252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).