1-imino-3-phenylpropan-2-one

C9H9NO — CID 54129851

IUPAC1-imino-3-phenylpropan-2-one
SMILES[H]/N=C/C(=O)Cc1ccccc1
InChIInChI=1S/C9H9NO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b10-7+
InChIKeyNTOQGOKUNFATAX-JXMROGBWSA-N
MW147.18 g/mol
LogP1.45
Rot. Bonds3

About 1-imino-3-phenylpropan-2-one

1-imino-3-phenylpropan-2-one (PubChem CID 54129851) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-imino-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-imino-3-phenylpropan-2-one
PubChem CID54129851
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name1-imino-3-phenylpropan-2-one
SMILES[H]/N=C/C(=O)Cc1ccccc1
InChIInChI=1S/C9H9NO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b10-7+
InChIKeyNTOQGOKUNFATAX-JXMROGBWSA-N
XLogP1.45
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.45
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

[2-(2-iminoacetyl)phenyl] 2-phenylacetate
CID 91290911
(E)-1-phenyl-4-phenylsulfanylbut-3-en-2-one
CID 175599085
(E)-4-methyl-1,5-diphenylpent-3-en-2-one
CID 12877597
(E)-4-[4-[(E)-4-oxo-1,5-diphenylpent-2-en-2-yl]phenyl]-1,5-diphenylpent-3-en-2-one
CID 155301097
1,3-diphenyl(213C)propan-2-one
CID 100945080
tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
CID 18435295
(Z)-2,4-diphenylbut-2-en-1-imine
CID 144876754
(Z)-4-hydroxy-5-methyl-1-phenylhex-3-en-2-one
CID 5376399
2-phenylacetic acid;dihydrate
CID 168967514
2-phenylacetic acid;silver
CID 50912513
copper 2-phenylacetic acid
CID 54609410
tris(2-phenylacetic acid);rhodium
CID 11168112

Frequently Asked Questions

What is the IUPAC name of 1-imino-3-phenylpropan-2-one?
The IUPAC name of 1-imino-3-phenylpropan-2-one (CID 54129851) is 1-imino-3-phenylpropan-2-one.
What is the SMILES notation for 1-imino-3-phenylpropan-2-one?
The canonical SMILES for 1-imino-3-phenylpropan-2-one is [H]/N=C/C(=O)Cc1ccccc1.
What is the InChIKey of 1-imino-3-phenylpropan-2-one?
The InChIKey is NTOQGOKUNFATAX-JXMROGBWSA-N. The full InChI is InChI=1S/C9H9NO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,7,10H,6H2/b10-7+.
What are the key properties of 1-imino-3-phenylpropan-2-one?
1-imino-3-phenylpropan-2-one has a molecular weight of 147.18 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-3-phenylpropan-2-one is sourced from PubChem (CID 54129851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).