(3-oxo-3-phenylprop-1-enylidene)azanide

C9H6NO- — CID 101031134

IUPAC(3-oxo-3-phenylprop-1-enylidene)azanide
SMILES[N-]=C=CC(=O)c1ccccc1
InChIInChI=1S/C9H6NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-6H/q-1
InChIKeySHMULLBJFZQILL-UHFFFAOYSA-N
MW144.15 g/mol
LogP1.66
Rot. Bonds2

About (3-oxo-3-phenylprop-1-enylidene)azanide

(3-oxo-3-phenylprop-1-enylidene)azanide (PubChem CID 101031134) has the molecular formula C9H6NO- and a molecular weight of 144.15 g/mol. Its IUPAC name is (3-oxo-3-phenylprop-1-enylidene)azanide.

Molecular Properties

Compound Name(3-oxo-3-phenylprop-1-enylidene)azanide
PubChem CID101031134
Molecular FormulaC9H6NO-
Molecular Weight144.15 g/mol
Exact Mass144.05
IUPAC Name(3-oxo-3-phenylprop-1-enylidene)azanide
SMILES[N-]=C=CC(=O)c1ccccc1
InChIInChI=1S/C9H6NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-6H/q-1
InChIKeySHMULLBJFZQILL-UHFFFAOYSA-N
XLogP1.66
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.15
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenylprop-1-enylidene)azanide?
The IUPAC name of (3-oxo-3-phenylprop-1-enylidene)azanide (CID 101031134) is (3-oxo-3-phenylprop-1-enylidene)azanide.
What is the SMILES notation for (3-oxo-3-phenylprop-1-enylidene)azanide?
The canonical SMILES for (3-oxo-3-phenylprop-1-enylidene)azanide is [N-]=C=CC(=O)c1ccccc1.
What is the InChIKey of (3-oxo-3-phenylprop-1-enylidene)azanide?
The InChIKey is SHMULLBJFZQILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6NO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-6H/q-1.
What are the key properties of (3-oxo-3-phenylprop-1-enylidene)azanide?
(3-oxo-3-phenylprop-1-enylidene)azanide has a molecular weight of 144.15 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenylprop-1-enylidene)azanide is sourced from PubChem (CID 101031134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).