3-methylbenzoic acid;3-methylideneoxiran-2-one

C11H10O4 — CID 174975521

IUPAC3-methylbenzoic acid;3-methylideneoxiran-2-one
SMILESC=C1OC1=O.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H8O2.C3H2O2/c1-6-3-2-4-7(5-6)8(9)10;1-2-3(4)5-2/h2-5H,1H3,(H,9,10);1H2
InChIKeyHGQKNSZXCZMCOG-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.75
Rot. Bonds1

About 3-methylbenzoic acid;3-methylideneoxiran-2-one

3-methylbenzoic acid;3-methylideneoxiran-2-one (PubChem CID 174975521) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-methylbenzoic acid;3-methylideneoxiran-2-one.

Molecular Properties

Compound Name3-methylbenzoic acid;3-methylideneoxiran-2-one
PubChem CID174975521
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Name3-methylbenzoic acid;3-methylideneoxiran-2-one
SMILESC=C1OC1=O.Cc1cccc(C(=O)O)c1
InChIInChI=1S/C8H8O2.C3H2O2/c1-6-3-2-4-7(5-6)8(9)10;1-2-3(4)5-2/h2-5H,1H3,(H,9,10);1H2
InChIKeyHGQKNSZXCZMCOG-UHFFFAOYSA-N
XLogP1.75
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 175726263
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Frequently Asked Questions

What is the IUPAC name of 3-methylbenzoic acid;3-methylideneoxiran-2-one?
The IUPAC name of 3-methylbenzoic acid;3-methylideneoxiran-2-one (CID 174975521) is 3-methylbenzoic acid;3-methylideneoxiran-2-one.
What is the SMILES notation for 3-methylbenzoic acid;3-methylideneoxiran-2-one?
The canonical SMILES for 3-methylbenzoic acid;3-methylideneoxiran-2-one is C=C1OC1=O.Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-methylbenzoic acid;3-methylideneoxiran-2-one?
The InChIKey is HGQKNSZXCZMCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2.C3H2O2/c1-6-3-2-4-7(5-6)8(9)10;1-2-3(4)5-2/h2-5H,1H3,(H,9,10);1H2.
What are the key properties of 3-methylbenzoic acid;3-methylideneoxiran-2-one?
3-methylbenzoic acid;3-methylideneoxiran-2-one has a molecular weight of 206.20 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzoic acid;3-methylideneoxiran-2-one is sourced from PubChem (CID 174975521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).