N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide

C13H13BrClNO — CID 81272331

IUPACN-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1Br)C1CC=CCC1
InChIInChI=1S/C13H13BrClNO/c14-11-7-6-10(15)8-12(11)16-13(17)9-4-2-1-3-5-9/h1-2,6-9H,3-5H2,(H,16,17)
InChIKeyABIYXDJMUAULEM-UHFFFAOYSA-N
MW314.61 g/mol
LogP4.40
Rot. Bonds2

About N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide

N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide (PubChem CID 81272331) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide
PubChem CID81272331
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC NameN-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1cc(Cl)ccc1Br)C1CC=CCC1
InChIInChI=1S/C13H13BrClNO/c14-11-7-6-10(15)8-12(11)16-13(17)9-4-2-1-3-5-9/h1-2,6-9H,3-5H2,(H,16,17)
InChIKeyABIYXDJMUAULEM-UHFFFAOYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-bromo-5-chlorophenyl)cyclohexanecarboxamide
CID 81272184
N-(2-bromo-5-chlorophenyl)cyclobutanecarboxamide
CID 81272636
(1R)-N-(4-chloro-2-methylphenyl)cyclohex-3-ene-1-carboxamide
CID 8780243
N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide
CID 103824527
N-(2-bromo-5-chlorophenyl)azetidine-3-carboxamide
CID 81271143
(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103775279
N-(4-bromo-3-fluorophenyl)cyclohex-3-ene-1-carboxamide
CID 65430122
N-[4-(cyclohex-3-ene-1-carbonylamino)-2,5-dimethylphenyl]cyclohex-3-ene-1-carboxamide
CID 42907468
N-(2-bromo-5-chlorophenyl)-2-methylcyclopropane-1-carboxamide
CID 81271769
N-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]cyclohex-3-ene-1-carboxamide
CID 171577227
(1R)-N-(2-bromo-6-fluorophenyl)cyclohex-3-ene-1-carboxamide
CID 97007823
N-(2-bromo-5-chlorophenyl)-2-(cyclopentylamino)acetamide
CID 81270958

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide (CID 81272331) is N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide is O=C(Nc1cc(Cl)ccc1Br)C1CC=CCC1.
What is the InChIKey of N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is ABIYXDJMUAULEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c14-11-7-6-10(15)8-12(11)16-13(17)9-4-2-1-3-5-9/h1-2,6-9H,3-5H2,(H,16,17).
What are the key properties of N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide?
N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 314.61 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 81272331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).