4-imino-1-phenylpentan-2-one

C11H13NO — CID 54232522

IUPAC4-imino-1-phenylpentan-2-one
SMILES[H]/N=C(\C)CC(=O)Cc1ccccc1
InChIInChI=1S/C11H13NO/c1-9(12)7-11(13)8-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3/b12-9+
InChIKeyQKGYZEODEUWWRN-FMIVXFBMSA-N
MW175.23 g/mol
LogP2.23
Rot. Bonds4

About 4-imino-1-phenylpentan-2-one

4-imino-1-phenylpentan-2-one (PubChem CID 54232522) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 4-imino-1-phenylpentan-2-one.

Molecular Properties

Compound Name4-imino-1-phenylpentan-2-one
PubChem CID54232522
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name4-imino-1-phenylpentan-2-one
SMILES[H]/N=C(\C)CC(=O)Cc1ccccc1
InChIInChI=1S/C11H13NO/c1-9(12)7-11(13)8-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3/b12-9+
InChIKeyQKGYZEODEUWWRN-FMIVXFBMSA-N
XLogP2.23
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-imino-1-phenylpentan-2-one?
The IUPAC name of 4-imino-1-phenylpentan-2-one (CID 54232522) is 4-imino-1-phenylpentan-2-one.
What is the SMILES notation for 4-imino-1-phenylpentan-2-one?
The canonical SMILES for 4-imino-1-phenylpentan-2-one is [H]/N=C(\C)CC(=O)Cc1ccccc1.
What is the InChIKey of 4-imino-1-phenylpentan-2-one?
The InChIKey is QKGYZEODEUWWRN-FMIVXFBMSA-N. The full InChI is InChI=1S/C11H13NO/c1-9(12)7-11(13)8-10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3/b12-9+.
What are the key properties of 4-imino-1-phenylpentan-2-one?
4-imino-1-phenylpentan-2-one has a molecular weight of 175.23 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-1-phenylpentan-2-one is sourced from PubChem (CID 54232522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).