1-butyliminobutan-2-one

C8H15NO — CID 90897405

IUPAC1-butyliminobutan-2-one
SMILESCCCC/N=C/C(=O)CC
InChIInChI=1S/C8H15NO/c1-3-5-6-9-7-8(10)4-2/h7H,3-6H2,1-2H3/b9-7+
InChIKeyNGCDJKKYMHLSBY-VQHVLOKHSA-N
MW141.21 g/mol
LogP1.84
Rot. Bonds5

About 1-butyliminobutan-2-one

1-butyliminobutan-2-one (PubChem CID 90897405) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 1-butyliminobutan-2-one.

Molecular Properties

Compound Name1-butyliminobutan-2-one
PubChem CID90897405
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name1-butyliminobutan-2-one
SMILESCCCC/N=C/C(=O)CC
InChIInChI=1S/C8H15NO/c1-3-5-6-9-7-8(10)4-2/h7H,3-6H2,1-2H3/b9-7+
InChIKeyNGCDJKKYMHLSBY-VQHVLOKHSA-N
XLogP1.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyliminobutan-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-butyliminobutan-2-one?
The IUPAC name of 1-butyliminobutan-2-one (CID 90897405) is 1-butyliminobutan-2-one.
What is the SMILES notation for 1-butyliminobutan-2-one?
The canonical SMILES for 1-butyliminobutan-2-one is CCCC/N=C/C(=O)CC.
What is the InChIKey of 1-butyliminobutan-2-one?
The InChIKey is NGCDJKKYMHLSBY-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H15NO/c1-3-5-6-9-7-8(10)4-2/h7H,3-6H2,1-2H3/b9-7+.
What are the key properties of 1-butyliminobutan-2-one?
1-butyliminobutan-2-one has a molecular weight of 141.21 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyliminobutan-2-one is sourced from PubChem (CID 90897405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).