1-bromo-5-imino-3-(methylamino)hexan-2-one

C7H13BrN2O — CID 135265576

IUPAC1-bromo-5-imino-3-(methylamino)hexan-2-one
SMILES[H]/N=C(\C)CC(NC)C(=O)CBr
InChIInChI=1S/C7H13BrN2O/c1-5(9)3-6(10-2)7(11)4-8/h6,9-10H,3-4H2,1-2H3/b9-5+
InChIKeyJASNLPPWBTYKFM-WEVVVXLNSA-N
MW221.10 g/mol
LogP0.97
Rot. Bonds5

About 1-bromo-5-imino-3-(methylamino)hexan-2-one

1-bromo-5-imino-3-(methylamino)hexan-2-one (PubChem CID 135265576) has the molecular formula C7H13BrN2O and a molecular weight of 221.10 g/mol. Its IUPAC name is 1-bromo-5-imino-3-(methylamino)hexan-2-one.

Molecular Properties

Compound Name1-bromo-5-imino-3-(methylamino)hexan-2-one
PubChem CID135265576
Molecular FormulaC7H13BrN2O
Molecular Weight221.10 g/mol
Exact Mass220.02
IUPAC Name1-bromo-5-imino-3-(methylamino)hexan-2-one
SMILES[H]/N=C(\C)CC(NC)C(=O)CBr
InChIInChI=1S/C7H13BrN2O/c1-5(9)3-6(10-2)7(11)4-8/h6,9-10H,3-4H2,1-2H3/b9-5+
InChIKeyJASNLPPWBTYKFM-WEVVVXLNSA-N
XLogP0.97
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.10
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-bromo-5-imino-3-(methylamino)hexan-2-one 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-bromo-5-imino-3-(methylamino)hexan-2-one?
The IUPAC name of 1-bromo-5-imino-3-(methylamino)hexan-2-one (CID 135265576) is 1-bromo-5-imino-3-(methylamino)hexan-2-one.
What is the SMILES notation for 1-bromo-5-imino-3-(methylamino)hexan-2-one?
The canonical SMILES for 1-bromo-5-imino-3-(methylamino)hexan-2-one is [H]/N=C(\C)CC(NC)C(=O)CBr.
What is the InChIKey of 1-bromo-5-imino-3-(methylamino)hexan-2-one?
The InChIKey is JASNLPPWBTYKFM-WEVVVXLNSA-N. The full InChI is InChI=1S/C7H13BrN2O/c1-5(9)3-6(10-2)7(11)4-8/h6,9-10H,3-4H2,1-2H3/b9-5+.
What are the key properties of 1-bromo-5-imino-3-(methylamino)hexan-2-one?
1-bromo-5-imino-3-(methylamino)hexan-2-one has a molecular weight of 221.10 g/mol, XLogP of 0.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-imino-3-(methylamino)hexan-2-one is sourced from PubChem (CID 135265576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).