2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid

C15H14Cl3NO3 — CID 134117063

IUPAC2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)NCc2c(Cl)cc(Cl)cc2Cl)CCCC1
InChIInChI=1S/C15H14Cl3NO3/c16-8-5-12(17)11(13(18)6-8)7-19-14(20)9-3-1-2-4-10(9)15(21)22/h5-6H,1-4,7H2,(H,19,20)(H,21,22)
InChIKeyUEPFOGHXYIYABZ-UHFFFAOYSA-N
MW362.64 g/mol
LogP4.22
Rot. Bonds4

About 2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid

2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid (PubChem CID 134117063) has the molecular formula C15H14Cl3NO3 and a molecular weight of 362.64 g/mol. Its IUPAC name is 2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
PubChem CID134117063
Molecular FormulaC15H14Cl3NO3
Molecular Weight362.64 g/mol
Exact Mass361.00
IUPAC Name2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)NCc2c(Cl)cc(Cl)cc2Cl)CCCC1
InChIInChI=1S/C15H14Cl3NO3/c16-8-5-12(17)11(13(18)6-8)7-19-14(20)9-3-1-2-4-10(9)15(21)22/h5-6H,1-4,7H2,(H,19,20)(H,21,22)
InChIKeyUEPFOGHXYIYABZ-UHFFFAOYSA-N
XLogP4.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.64
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,4-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid
CID 134117071
2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid
CID 4990695
4-chloro-N-[(2,4,6-trichlorophenyl)methyl]benzamide
CID 91449149
ethyl 2-[(2,6-dichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylate
CID 134124647
2-N-(4-chloro-2-fluorophenyl)-1-N-[(2,4-dichlorophenyl)methyl]cyclohexene-1,2-dicarboxamide
CID 12959721
2-[(3,4-dichlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 53270474
2-[(4-chlorophenyl)carbamoyl]cyclohexene-1-carboxylic acid
CID 18979882
cyclohexene-1,2-dicarboxylic acid
CID 6958
2-(3-chloro-5-fluorobenzoyl)cyclohexene-1-carboxylic acid
CID 146004281
2-[[3,5-dichloro-4-[2-(2-chloro-6-fluorophenyl)ethyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 170054640
4-[[[2-[(2-chlorophenyl)methyl]cyclohexene-1-carbonyl]amino]methyl]benzoic acid
CID 118562065
3-[[2-[(4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carbonyl]amino]propanoic acid
CID 12959725

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid (CID 134117063) is 2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid is O=C(O)C1=C(C(=O)NCc2c(Cl)cc(Cl)cc2Cl)CCCC1.
What is the InChIKey of 2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid?
The InChIKey is UEPFOGHXYIYABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NO3/c16-8-5-12(17)11(13(18)6-8)7-19-14(20)9-3-1-2-4-10(9)15(21)22/h5-6H,1-4,7H2,(H,19,20)(H,21,22).
What are the key properties of 2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid?
2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid has a molecular weight of 362.64 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,6-trichlorophenyl)methylcarbamoyl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 134117063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).