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

C15H15Cl2NO3 — CID 134117071

IUPAC2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)NCc2ccc(Cl)cc2Cl)CCCC1
InChIInChI=1S/C15H15Cl2NO3/c16-10-6-5-9(13(17)7-10)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7H,1-4,8H2,(H,18,19)(H,20,21)
InChIKeyXBRDXNVNLIKRJO-UHFFFAOYSA-N
MW328.19 g/mol
LogP3.56
Rot. Bonds4

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

2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 134117071) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
PubChem CID134117071
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.19 g/mol
Exact Mass327.04
IUPAC Name2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)NCc2ccc(Cl)cc2Cl)CCCC1
InChIInChI=1S/C15H15Cl2NO3/c16-10-6-5-9(13(17)7-10)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7H,1-4,8H2,(H,18,19)(H,20,21)
InChIKeyXBRDXNVNLIKRJO-UHFFFAOYSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 134117063
2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide
CID 12959721
N-[(2,4-dichlorophenyl)methyl]carbamoyl bromide
CID 115193657
N-[(2,4-dichlorophenyl)methyl]-2,4,5-trimethylbenzamide
CID 100708024
2-(azepan-1-ium-1-yl)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 8896107
N-[(2,4-dichlorophenyl)methyl]-2-iodoacetamide
CID 70030657
3-chloro-N-[(2,4-dichlorophenyl)methyl]pyridazine-4-carboxamide
CID 22992257
N-[(4-chlorophenyl)methyl]-2-(2,4-dichlorophenyl)acetamide
CID 1226021
N-[(2,4-dichlorophenyl)methyl]-2-pyrrolidin-1-ylpyridine-3-carboxamide
CID 9403592
1-[(2,4-dichlorophenyl)methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917689
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
CID 43917693
3-acetamido-N-[(2,4-dichlorophenyl)methyl]benzamide
CID 17397210

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid (CID 134117071) is 2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)NCc2ccc(Cl)cc2Cl)CCCC1.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is XBRDXNVNLIKRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c16-10-6-5-9(13(17)7-10)8-18-14(19)11-3-1-2-4-12(11)15(20)21/h5-7H,1-4,8H2,(H,18,19)(H,20,21).
What are the key properties of 2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid?
2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 328.19 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 134117071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).