3-imino-4-methylhexan-2-one

C7H13NO — CID 174544860

IUPAC3-imino-4-methylhexan-2-one
SMILES[H]/N=C(\C(C)=O)C(C)CC
InChIInChI=1S/C7H13NO/c1-4-5(2)7(8)6(3)9/h5,8H,4H2,1-3H3/b8-7-
InChIKeyCESIYCMQYXFSRZ-FPLPWBNLSA-N
MW127.19 g/mol
LogP1.64
Rot. Bonds3

About 3-imino-4-methylhexan-2-one

3-imino-4-methylhexan-2-one (PubChem CID 174544860) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 3-imino-4-methylhexan-2-one.

Molecular Properties

Compound Name3-imino-4-methylhexan-2-one
PubChem CID174544860
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name3-imino-4-methylhexan-2-one
SMILES[H]/N=C(\C(C)=O)C(C)CC
InChIInChI=1S/C7H13NO/c1-4-5(2)7(8)6(3)9/h5,8H,4H2,1-3H3/b8-7-
InChIKeyCESIYCMQYXFSRZ-FPLPWBNLSA-N
XLogP1.64
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-imino-4-methylhexan-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

Related Compounds

6-methyl-5-methylideneoctan-2-imine
CID 123962275
2-imino-3-methylbutanoyl chloride
CID 142079723
3-methylbutan-2-one;3-methylpentan-2-one
CID 159429251
methane;2-methylbutanamide
CID 158835184
4-chloro-3,5-diiminohexan-2-one
CID 123325188
3-ethyl-4-iminopentan-2-one
CID 90798974
3-methylpentane-1,2-diimine
CID 139890655
2-iminopentan-3-one;methanol
CID 144635571
N-acetyl-2-methylbutanamide
CID 59565834
(5S)-5-methylheptane-2,4-dione
CID 59270261
iron;2-methylbutanoic acid
CID 175205801
ethane;2-methylbutanoic acid
CID 87621166

Frequently Asked Questions

What is the IUPAC name of 3-imino-4-methylhexan-2-one?
The IUPAC name of 3-imino-4-methylhexan-2-one (CID 174544860) is 3-imino-4-methylhexan-2-one.
What is the SMILES notation for 3-imino-4-methylhexan-2-one?
The canonical SMILES for 3-imino-4-methylhexan-2-one is [H]/N=C(\C(C)=O)C(C)CC.
What is the InChIKey of 3-imino-4-methylhexan-2-one?
The InChIKey is CESIYCMQYXFSRZ-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H13NO/c1-4-5(2)7(8)6(3)9/h5,8H,4H2,1-3H3/b8-7-.
What are the key properties of 3-imino-4-methylhexan-2-one?
3-imino-4-methylhexan-2-one has a molecular weight of 127.19 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-4-methylhexan-2-one is sourced from PubChem (CID 174544860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).