2-(2-bromoethyl)-4-iminohex-2-enamide

C8H13BrN2O — CID 123332235

IUPAC2-(2-bromoethyl)-4-iminohex-2-enamide
SMILES[H]/N=C(/C=C(CCBr)C(N)=O)CC
InChIInChI=1S/C8H13BrN2O/c1-2-7(10)5-6(3-4-9)8(11)12/h5,10H,2-4H2,1H3,(H2,11,12)/b6-5?,10-7+
InChIKeyXFFUKAMWMFHSIC-JDVLXEGBSA-N
MW233.11 g/mol
LogP1.61
Rot. Bonds5

About 2-(2-bromoethyl)-4-iminohex-2-enamide

2-(2-bromoethyl)-4-iminohex-2-enamide (PubChem CID 123332235) has the molecular formula C8H13BrN2O and a molecular weight of 233.11 g/mol. Its IUPAC name is 2-(2-bromoethyl)-4-iminohex-2-enamide.

Molecular Properties

Compound Name2-(2-bromoethyl)-4-iminohex-2-enamide
PubChem CID123332235
Molecular FormulaC8H13BrN2O
Molecular Weight233.11 g/mol
Exact Mass232.02
IUPAC Name2-(2-bromoethyl)-4-iminohex-2-enamide
SMILES[H]/N=C(/C=C(CCBr)C(N)=O)CC
InChIInChI=1S/C8H13BrN2O/c1-2-7(10)5-6(3-4-9)8(11)12/h5,10H,2-4H2,1H3,(H2,11,12)/b6-5?,10-7+
InChIKeyXFFUKAMWMFHSIC-JDVLXEGBSA-N
XLogP1.61
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.11
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(2-bromoethyl)-4-iminohex-2-enamide 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

(Z,2E)-2-ethylidene-3-iminohex-4-enamide
CID 90756731
4-Bromo-7-iminocyclohepta-1,5-diene-1-carboxamide
CID 123293416
(2E)-2-ethylidene-3-iminopent-4-enamide
CID 123362408
(E)-2-ethanimidoylpent-2-enamide
CID 123461047
7-Iminocyclohepta-1,5-diene-1-carboxamide
CID 123748950

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethyl)-4-iminohex-2-enamide?
The IUPAC name of 2-(2-bromoethyl)-4-iminohex-2-enamide (CID 123332235) is 2-(2-bromoethyl)-4-iminohex-2-enamide.
What is the SMILES notation for 2-(2-bromoethyl)-4-iminohex-2-enamide?
The canonical SMILES for 2-(2-bromoethyl)-4-iminohex-2-enamide is [H]/N=C(/C=C(CCBr)C(N)=O)CC.
What is the InChIKey of 2-(2-bromoethyl)-4-iminohex-2-enamide?
The InChIKey is XFFUKAMWMFHSIC-JDVLXEGBSA-N. The full InChI is InChI=1S/C8H13BrN2O/c1-2-7(10)5-6(3-4-9)8(11)12/h5,10H,2-4H2,1H3,(H2,11,12)/b6-5?,10-7+.
What are the key properties of 2-(2-bromoethyl)-4-iminohex-2-enamide?
2-(2-bromoethyl)-4-iminohex-2-enamide has a molecular weight of 233.11 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethyl)-4-iminohex-2-enamide is sourced from PubChem (CID 123332235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).