6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H15Cl2NO3 — CID 2931314

IUPAC6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO3/c16-12-6-5-9(7-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4,8H2,(H,18,19)(H,20,21)
InChIKeyFVUAQZYJHCRJGO-UHFFFAOYSA-N
MW328.20 g/mol
LogP3.28
Rot. Bonds4

About 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2931314) has the molecular formula C15H15Cl2NO3 and a molecular weight of 328.20 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2931314
Molecular FormulaC15H15Cl2NO3
Molecular Weight328.20 g/mol
Exact Mass327.04
IUPAC Name6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO3/c16-12-6-5-9(7-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4,8H2,(H,18,19)(H,20,21)
InChIKeyFVUAQZYJHCRJGO-UHFFFAOYSA-N
XLogP3.28
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2931314) is 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FVUAQZYJHCRJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO3/c16-12-6-5-9(7-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4,8H2,(H,18,19)(H,20,21).
What are the key properties of 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 328.20 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2931314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).