3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid

C14H13Cl2NO3 — CID 107048676

IUPAC3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1NC(=O)C1CC=CCC1
InChIInChI=1S/C14H13Cl2NO3/c15-9-6-7-10(16)12(11(9)14(19)20)17-13(18)8-4-2-1-3-5-8/h1-2,6-8H,3-5H2,(H,17,18)(H,19,20)
InChIKeyNDKROLCMISOBTE-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.99
Rot. Bonds3

About 3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid

3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid (PubChem CID 107048676) has the molecular formula C14H13Cl2NO3 and a molecular weight of 314.17 g/mol. Its IUPAC name is 3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid
PubChem CID107048676
Molecular FormulaC14H13Cl2NO3
Molecular Weight314.17 g/mol
Exact Mass313.03
IUPAC Name3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1NC(=O)C1CC=CCC1
InChIInChI=1S/C14H13Cl2NO3/c15-9-6-7-10(16)12(11(9)14(19)20)17-13(18)8-4-2-1-3-5-8/h1-2,6-8H,3-5H2,(H,17,18)(H,19,20)
InChIKeyNDKROLCMISOBTE-UHFFFAOYSA-N
XLogP3.99
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 ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-4-(cyclohex-3-ene-1-carbonylamino)benzoic acid
CID 82830546
3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid
CID 107048594
2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid
CID 107048581
N-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]cyclohex-3-ene-1-carboxamide
CID 171577227
3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
CID 107048504
N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide
CID 103824527
(1R)-N-(2,4,6-trimethylphenyl)cyclohex-3-ene-1-carboxamide
CID 51474501
(1S)-N-(3-chloro-2-morpholin-4-ylphenyl)cyclohex-3-ene-1-carboxamide
CID 25347228
N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 42907796
5-(cyclohex-3-ene-1-carbonylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 60869186
N-(4-acetamidophenyl)cyclohex-3-ene-1-carboxamide
CID 17394995
(1R)-N-(4-anilinophenyl)cyclohex-3-ene-1-carboxamide
CID 51927414

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid?
The IUPAC name of 3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid (CID 107048676) is 3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid?
The canonical SMILES for 3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid is O=C(O)c1c(Cl)ccc(Cl)c1NC(=O)C1CC=CCC1.
What is the InChIKey of 3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid?
The InChIKey is NDKROLCMISOBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO3/c15-9-6-7-10(16)12(11(9)14(19)20)17-13(18)8-4-2-1-3-5-8/h1-2,6-8H,3-5H2,(H,17,18)(H,19,20).
What are the key properties of 3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid?
3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid has a molecular weight of 314.17 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid is sourced from PubChem (CID 107048676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).