2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid

C14H13Cl2NO3 — CID 53270474

IUPAC2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)CCCC1
InChIInChI=1S/C14H13Cl2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7H,1-4H2,(H,17,18)(H,19,20)
InChIKeyCBWZLTPCRRGAGE-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.89
Rot. Bonds3

About 2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid

2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 53270474) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
PubChem CID53270474
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)CCCC1
InChIInChI=1S/C14H13Cl2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7H,1-4H2,(H,17,18)(H,19,20)
InChIKeyCBWZLTPCRRGAGE-UHFFFAOYSA-N
XLogP3.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 18979882
2-(phenylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812906
2-[(3-methylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270346
2-(azepan-1-yl)-N-(3,4-dichlorophenyl)pyrimidine-4-carboxamide
CID 109313267
2-(1H-indol-6-ylcarbamoyl)cyclohexene-1-carboxylic acid
CID 19058101
5-(cyclohexylamino)-N-(3,4-dichlorophenyl)pyridine-2-carboxamide
CID 109183218
6-chloro-N-(3,4-dichlorophenyl)pyridazine-3-carboxamide
CID 54926951
2-[(4-sulfamoylphenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270897
N-(3,4-dichlorophenyl)-2-piperidin-1-ylpyrimidine-5-carboxamide
CID 109250257
N-(3,4-dichlorophenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044373
N-(3,4-dichlorophenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[3,2-a]azepine-9-carboxamide
CID 2381155
2-[[3-(4-chlorophenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084805

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid (CID 53270474) is 2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2ccc(Cl)c(Cl)c2)CCCC1.
What is the InChIKey of 2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is CBWZLTPCRRGAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c15-11-6-5-8(7-12(11)16)17-13(18)9-3-1-2-4-10(9)14(19)20/h5-7H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid?
2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 314.17 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 53270474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).