N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide

C13H13BrClNO — CID 103824527

IUPACN-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)C1CC=CCC1
InChIInChI=1S/C13H13BrClNO/c14-11-7-6-10(8-12(11)15)16-13(17)9-4-2-1-3-5-9/h1-2,6-9H,3-5H2,(H,16,17)
InChIKeySIFBHBCZLLSSJB-UHFFFAOYSA-N
MW314.61 g/mol
LogP4.40
Rot. Bonds2

About N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide

N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide (PubChem CID 103824527) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide
PubChem CID103824527
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC NameN-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide
SMILESO=C(Nc1ccc(Br)c(Cl)c1)C1CC=CCC1
InChIInChI=1S/C13H13BrClNO/c14-11-7-6-10(8-12(11)15)16-13(17)9-4-2-1-3-5-9/h1-2,6-9H,3-5H2,(H,16,17)
InChIKeySIFBHBCZLLSSJB-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'}

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Related Compounds

N-(4-bromo-3-fluorophenyl)cyclohex-3-ene-1-carboxamide
CID 65430122
N-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]cyclohex-3-ene-1-carboxamide
CID 171577227
N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide
CID 81272331
(1R)-N-(3,4-dimethylphenyl)cyclohex-3-ene-1-carboxamide
CID 8743787
(1R)-N-naphthalen-2-ylcyclohex-3-ene-1-carboxamide
CID 8762294
N-(4-bromo-3-chlorophenyl)thiolane-3-carboxamide
CID 103824576
N-(4-acetamidophenyl)cyclohex-3-ene-1-carboxamide
CID 17394995
N-(4-bromo-3-chlorophenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107620504
N-[4-chloro-3-(diethylsulfamoyl)phenyl]cyclohex-3-ene-1-carboxamide
CID 51154870
N-(4-bromo-3-chlorophenyl)oxane-2-carboxamide
CID 103824509
(2R)-N-(4-bromo-3-chlorophenyl)piperidine-2-carboxamide
CID 107620300
(1R)-N-(4-anilinophenyl)cyclohex-3-ene-1-carboxamide
CID 51927414

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide (CID 103824527) is N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide is O=C(Nc1ccc(Br)c(Cl)c1)C1CC=CCC1.
What is the InChIKey of N-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is SIFBHBCZLLSSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c14-11-7-6-10(8-12(11)15)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-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide?
N-(4-bromo-3-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-(4-bromo-3-chlorophenyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 103824527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).