3-phenyliminobutan-2-one

C10H11NO — CID 12823040

IUPAC3-phenyliminobutan-2-one
SMILESCC(=O)/C(C)=N/c1ccccc1
InChIInChI=1S/C10H11NO/c1-8(9(2)12)11-10-6-4-3-5-7-10/h3-7H,1-2H3/b11-8+
InChIKeyVUKHLRCFXHPRFN-DHZHZOJOSA-N
MW161.20 g/mol
LogP2.37
Rot. Bonds2

About 3-phenyliminobutan-2-one

3-phenyliminobutan-2-one (PubChem CID 12823040) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 3-phenyliminobutan-2-one.

Molecular Properties

Compound Name3-phenyliminobutan-2-one
PubChem CID12823040
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name3-phenyliminobutan-2-one
SMILESCC(=O)/C(C)=N/c1ccccc1
InChIInChI=1S/C10H11NO/c1-8(9(2)12)11-10-6-4-3-5-7-10/h3-7H,1-2H3/b11-8+
InChIKeyVUKHLRCFXHPRFN-DHZHZOJOSA-N
XLogP2.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 52.37
H-Bond Donors ≤ 50
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'}

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Related Compounds

2-N,3-N-diphenylbutane-2,3-diimine;dihydrochloride
CID 172723144
dibromoiron;2-N,3-N-diphenylbutane-2,3-diimine
CID 164938268
(Z)-2-acetyl-3-hydroxy-N'-phenylbut-2-enimidamide
CID 137183212
ethyl 3-oxo-2-phenyliminobutanoate
CID 12761518
N-acetyl-N'-phenylcarbamimidoyl bromide
CID 137297946
[[(Z)-5-oxo-4-phenyliminohex-2-en-2-yl]amino]urea
CID 154721294
(Z)-3-amino-4-methyl-5-phenyl-5-phenyliminopent-3-en-2-one
CID 171543521
bis([(E)-3-chloro-4-phenyliminopent-2-en-2-yl]-phenylazanide);bis(palladium(2+));diacetate
CID 139102637
(E)-N,4-diphenylbut-3-en-2-imine
CID 5382915
2-N,3-N-bis(4-phenylphenyl)butane-2,3-diimine;dichloronickel
CID 140654060
2,4-dimethyl-N-phenylpentan-3-imine
CID 14316363
4-[[(3Z)-3-hydroxyimino-4-oxopentan-2-ylidene]amino]benzoic acid
CID 135928508

Frequently Asked Questions

What is the IUPAC name of 3-phenyliminobutan-2-one?
The IUPAC name of 3-phenyliminobutan-2-one (CID 12823040) is 3-phenyliminobutan-2-one.
What is the SMILES notation for 3-phenyliminobutan-2-one?
The canonical SMILES for 3-phenyliminobutan-2-one is CC(=O)/C(C)=N/c1ccccc1.
What is the InChIKey of 3-phenyliminobutan-2-one?
The InChIKey is VUKHLRCFXHPRFN-DHZHZOJOSA-N. The full InChI is InChI=1S/C10H11NO/c1-8(9(2)12)11-10-6-4-3-5-7-10/h3-7H,1-2H3/b11-8+.
What are the key properties of 3-phenyliminobutan-2-one?
3-phenyliminobutan-2-one has a molecular weight of 161.20 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyliminobutan-2-one is sourced from PubChem (CID 12823040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).