(4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one

C11H9NO2 — CID 5375062

IUPAC(4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C\c1ccccc1
InChIInChI=1S/C11H9NO2/c1-8-10(11(13)14-12-8)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-
InChIKeyKNHMTOFSFRMLRQ-YFHOEESVSA-N
MW187.20 g/mol
LogP2.00
Rot. Bonds1

About (4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one

(4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one (PubChem CID 5375062) has the molecular formula C11H9NO2 and a molecular weight of 187.20 g/mol. Its IUPAC name is (4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one
PubChem CID5375062
Molecular FormulaC11H9NO2
Molecular Weight187.20 g/mol
Exact Mass187.06
IUPAC Name(4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)/C1=C\c1ccccc1
InChIInChI=1S/C11H9NO2/c1-8-10(11(13)14-12-8)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-
InChIKeyKNHMTOFSFRMLRQ-YFHOEESVSA-N
XLogP2.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one (CID 5375062) is (4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)/C1=C\c1ccccc1.
What is the InChIKey of (4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one?
The InChIKey is KNHMTOFSFRMLRQ-YFHOEESVSA-N. The full InChI is InChI=1S/C11H9NO2/c1-8-10(11(13)14-12-8)7-9-5-3-2-4-6-9/h2-7H,1H3/b10-7-.
What are the key properties of (4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one?
(4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one has a molecular weight of 187.20 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-benzylidene-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 5375062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).