N-(2-bromohepta-1,3,6-trien-3-yl)acetamide

C9H12BrNO — CID 123486712

IUPACN-(2-bromohepta-1,3,6-trien-3-yl)acetamide
SMILESC=CCC=C(NC(C)=O)C(=C)Br
InChIInChI=1S/C9H12BrNO/c1-4-5-6-9(7(2)10)11-8(3)12/h4,6H,1-2,5H2,3H3,(H,11,12)
InChIKeyZQVLADUMBUWAEB-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.49
Rot. Bonds4

About N-(2-bromohepta-1,3,6-trien-3-yl)acetamide

N-(2-bromohepta-1,3,6-trien-3-yl)acetamide (PubChem CID 123486712) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is N-(2-bromohepta-1,3,6-trien-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-bromohepta-1,3,6-trien-3-yl)acetamide
PubChem CID123486712
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC NameN-(2-bromohepta-1,3,6-trien-3-yl)acetamide
SMILESC=CCC=C(NC(C)=O)C(=C)Br
InChIInChI=1S/C9H12BrNO/c1-4-5-6-9(7(2)10)11-8(3)12/h4,6H,1-2,5H2,3H3,(H,11,12)
InChIKeyZQVLADUMBUWAEB-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-bromohepta-1,3,6-trien-3-yl)acetamide 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 N-(2-bromohepta-1,3,6-trien-3-yl)acetamide?
The IUPAC name of N-(2-bromohepta-1,3,6-trien-3-yl)acetamide (CID 123486712) is N-(2-bromohepta-1,3,6-trien-3-yl)acetamide.
What is the SMILES notation for N-(2-bromohepta-1,3,6-trien-3-yl)acetamide?
The canonical SMILES for N-(2-bromohepta-1,3,6-trien-3-yl)acetamide is C=CCC=C(NC(C)=O)C(=C)Br.
What is the InChIKey of N-(2-bromohepta-1,3,6-trien-3-yl)acetamide?
The InChIKey is ZQVLADUMBUWAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-4-5-6-9(7(2)10)11-8(3)12/h4,6H,1-2,5H2,3H3,(H,11,12).
What are the key properties of N-(2-bromohepta-1,3,6-trien-3-yl)acetamide?
N-(2-bromohepta-1,3,6-trien-3-yl)acetamide has a molecular weight of 230.10 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromohepta-1,3,6-trien-3-yl)acetamide is sourced from PubChem (CID 123486712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).