6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H13Cl2NO3 — CID 3122375

IUPAC6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H13Cl2NO3/c15-10-6-3-7-11(12(10)16)17-13(18)8-4-1-2-5-9(8)14(19)20/h1-3,6-9H,4-5H2,(H,17,18)(H,19,20)
InChIKeyIENKBVGYKUVPPX-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.60
Rot. Bonds3

About 6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3122375) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3122375
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H13Cl2NO3/c15-10-6-3-7-11(12(10)16)17-13(18)8-4-1-2-5-9(8)14(19)20/h1-3,6-9H,4-5H2,(H,17,18)(H,19,20)
InChIKeyIENKBVGYKUVPPX-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3122375) is 6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is IENKBVGYKUVPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c15-10-6-3-7-11(12(10)16)17-13(18)8-4-1-2-5-9(8)14(19)20/h1-3,6-9H,4-5H2,(H,17,18)(H,19,20).
What are the key properties of 6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 314.17 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3122375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).