1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide

C11H14BrNO — CID 129056591

IUPAC1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide
SMILESNC(=O)C1(C2=CC(Br)CC=C2)CCC1
InChIInChI=1S/C11H14BrNO/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3,7,9H,2,4-6H2,(H2,13,14)
InChIKeyUPDQMLBZXZFQPG-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.29
Rot. Bonds2

About 1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide

1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide (PubChem CID 129056591) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide
PubChem CID129056591
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide
SMILESNC(=O)C1(C2=CC(Br)CC=C2)CCC1
InChIInChI=1S/C11H14BrNO/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3,7,9H,2,4-6H2,(H2,13,14)
InChIKeyUPDQMLBZXZFQPG-UHFFFAOYSA-N
XLogP2.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide?
The IUPAC name of 1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide (CID 129056591) is 1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide is NC(=O)C1(C2=CC(Br)CC=C2)CCC1.
What is the InChIKey of 1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide?
The InChIKey is UPDQMLBZXZFQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c12-9-4-1-3-8(7-9)11(10(13)14)5-2-6-11/h1,3,7,9H,2,4-6H2,(H2,13,14).
What are the key properties of 1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide?
1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide has a molecular weight of 256.14 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromocyclohexa-1,5-dien-1-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 129056591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).