4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one

C10H9NO2 — CID 23534333

IUPAC4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1=C1C=CCC=C1
InChIInChI=1S/C10H9NO2/c1-7-9(10(12)13-11-7)8-5-3-2-4-6-8/h3-6H,2H2,1H3
InChIKeyWQZMZUBBDQELMK-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.73
Rot. Bonds

About 4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one

4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one (PubChem CID 23534333) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one
PubChem CID23534333
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one
SMILESCC1=NOC(=O)C1=C1C=CCC=C1
InChIInChI=1S/C10H9NO2/c1-7-9(10(12)13-11-7)8-5-3-2-4-6-8/h3-6H,2H2,1H3
InChIKeyWQZMZUBBDQELMK-UHFFFAOYSA-N
XLogP1.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.73
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 4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one?
The IUPAC name of 4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one (CID 23534333) is 4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one.
What is the SMILES notation for 4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one?
The canonical SMILES for 4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one is CC1=NOC(=O)C1=C1C=CCC=C1.
What is the InChIKey of 4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one?
The InChIKey is WQZMZUBBDQELMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-7-9(10(12)13-11-7)8-5-3-2-4-6-8/h3-6H,2H2,1H3.
What are the key properties of 4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one?
4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one has a molecular weight of 175.19 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-2,5-dien-1-ylidene-3-methyl-1,2-oxazol-5-one is sourced from PubChem (CID 23534333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).