4-iminobutan-2-one

C4H7NO — CID 20812331

IUPAC4-iminobutan-2-one
SMILES[H]/N=C/CC(C)=O
InChIInChI=1S/C4H7NO/c1-4(6)2-3-5/h3,5H,2H2,1H3/b5-3+
InChIKeyFGAFDGCEPLZCQD-HWKANZROSA-N
MW85.11 g/mol
LogP0.62
Rot. Bonds2

About 4-iminobutan-2-one

4-iminobutan-2-one (PubChem CID 20812331) has the molecular formula C4H7NO and a molecular weight of 85.11 g/mol. Its IUPAC name is 4-iminobutan-2-one.

Molecular Properties

Compound Name4-iminobutan-2-one
PubChem CID20812331
Molecular FormulaC4H7NO
Molecular Weight85.11 g/mol
Exact Mass85.05
IUPAC Name4-iminobutan-2-one
SMILES[H]/N=C/CC(C)=O
InChIInChI=1S/C4H7NO/c1-4(6)2-3-5/h3,5H,2H2,1H3/b5-3+
InChIKeyFGAFDGCEPLZCQD-HWKANZROSA-N
XLogP0.62
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.11
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-imino-N-methoxypropanamide
CID 90877938
oct-4-ene-2,7-dione
CID 57029717
propane-1,3-diimine
CID 18934492
3-(3-iminopropyl)pentane-2,4-dione
CID 88727251
1-chloro-1,1-difluoro-4-iminobutan-2-one
CID 54378967
(E)-5-iminopent-2-enoic acid
CID 166746904
propane;propane-1,3-diimine
CID 142057441
3-N-(2-fluoroethyl)butane-1,3-diimine
CID 123747241
methyl 3,5-diimino-2-methylpentanoate
CID 123310601
λ2-plumbane;3-oxobutanal
CID 173391243
chromium;3-oxobutanal
CID 174605228
(213C)pent-4-en-2-one
CID 173180315

Frequently Asked Questions

What is the IUPAC name of 4-iminobutan-2-one?
The IUPAC name of 4-iminobutan-2-one (CID 20812331) is 4-iminobutan-2-one.
What is the SMILES notation for 4-iminobutan-2-one?
The canonical SMILES for 4-iminobutan-2-one is [H]/N=C/CC(C)=O.
What is the InChIKey of 4-iminobutan-2-one?
The InChIKey is FGAFDGCEPLZCQD-HWKANZROSA-N. The full InChI is InChI=1S/C4H7NO/c1-4(6)2-3-5/h3,5H,2H2,1H3/b5-3+.
What are the key properties of 4-iminobutan-2-one?
4-iminobutan-2-one has a molecular weight of 85.11 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iminobutan-2-one is sourced from PubChem (CID 20812331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).