3-phenyliminoprop-1-en-1-one

C9H7NO — CID 135039976

IUPAC3-phenyliminoprop-1-en-1-one
SMILESO=C=C/C=N/c1ccccc1
InChIInChI=1S/C9H7NO/c11-8-4-7-10-9-5-2-1-3-6-9/h1-7H/b10-7+
InChIKeyPSWFFAPHVHCTJR-JXMROGBWSA-N
MW145.16 g/mol
LogP1.78
Rot. Bonds2

About 3-phenyliminoprop-1-en-1-one

3-phenyliminoprop-1-en-1-one (PubChem CID 135039976) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 3-phenyliminoprop-1-en-1-one.

Molecular Properties

Compound Name3-phenyliminoprop-1-en-1-one
PubChem CID135039976
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name3-phenyliminoprop-1-en-1-one
SMILESO=C=C/C=N/c1ccccc1
InChIInChI=1S/C9H7NO/c11-8-4-7-10-9-5-2-1-3-6-9/h1-7H/b10-7+
InChIKeyPSWFFAPHVHCTJR-JXMROGBWSA-N
XLogP1.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyliminoprop-1-en-1-one?
The IUPAC name of 3-phenyliminoprop-1-en-1-one (CID 135039976) is 3-phenyliminoprop-1-en-1-one.
What is the SMILES notation for 3-phenyliminoprop-1-en-1-one?
The canonical SMILES for 3-phenyliminoprop-1-en-1-one is O=C=C/C=N/c1ccccc1.
What is the InChIKey of 3-phenyliminoprop-1-en-1-one?
The InChIKey is PSWFFAPHVHCTJR-JXMROGBWSA-N. The full InChI is InChI=1S/C9H7NO/c11-8-4-7-10-9-5-2-1-3-6-9/h1-7H/b10-7+.
What are the key properties of 3-phenyliminoprop-1-en-1-one?
3-phenyliminoprop-1-en-1-one has a molecular weight of 145.16 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyliminoprop-1-en-1-one is sourced from PubChem (CID 135039976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).