4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one

C16H14N2O2 — CID 70461735

IUPAC4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESNC1(C=C2C(=O)ON=C2c2ccccc2)C=CC=CC1
InChIInChI=1S/C16H14N2O2/c17-16(9-5-2-6-10-16)11-13-14(18-20-15(13)19)12-7-3-1-4-8-12/h1-9,11H,10,17H2
InChIKeyPJQCGFOQLSJLNO-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.09
Rot. Bonds2

About 4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one

4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 70461735) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID70461735
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESNC1(C=C2C(=O)ON=C2c2ccccc2)C=CC=CC1
InChIInChI=1S/C16H14N2O2/c17-16(9-5-2-6-10-16)11-13-14(18-20-15(13)19)12-7-3-1-4-8-12/h1-9,11H,10,17H2
InChIKeyPJQCGFOQLSJLNO-UHFFFAOYSA-N
XLogP2.09
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze 4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of 4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one (CID 70461735) is 4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for 4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one is NC1(C=C2C(=O)ON=C2c2ccccc2)C=CC=CC1.
What is the InChIKey of 4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is PJQCGFOQLSJLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-16(9-5-2-6-10-16)11-13-14(18-20-15(13)19)12-7-3-1-4-8-12/h1-9,11H,10,17H2.
What are the key properties of 4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one?
4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 266.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-aminocyclohexa-2,4-dien-1-yl)methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 70461735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).