2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol

C12H14O6 — CID 161273560

IUPAC2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol
SMILESCc1c(C(=O)O)cccc1C(=O)O.OCC1CO1
InChIInChI=1S/C9H8O4.C3H6O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;4-1-3-2-5-3/h2-4H,1H3,(H,10,11)(H,12,13);3-4H,1-2H2
InChIKeyYNSBIHKVIQFJGB-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.77
Rot. Bonds3

About 2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol

2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol (PubChem CID 161273560) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol.

Molecular Properties

Compound Name2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol
PubChem CID161273560
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol
SMILESCc1c(C(=O)O)cccc1C(=O)O.OCC1CO1
InChIInChI=1S/C9H8O4.C3H6O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;4-1-3-2-5-3/h2-4H,1H3,(H,10,11)(H,12,13);3-4H,1-2H2
InChIKeyYNSBIHKVIQFJGB-UHFFFAOYSA-N
XLogP0.77
TPSA107.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol with MolForge

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

Launch Full Analysis

Related Compounds

bicyclo[1.1.0]butane;2-methylbenzene-1,3-dicarboxylic acid
CID 174778770
2-methylbenzamide;oxiran-2-ylmethanol
CID 174432079
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
cyclobutanone;2-methylbenzene-1,3-dicarboxylic acid
CID 174422284
cyclohexanol;2-methylbenzene-1,3-dicarboxylic acid
CID 174867146
ethane-1,2-diol;2-methylbenzene-1,3-dicarboxylic acid;2-methylprop-2-enoic acid
CID 174724266
3-carbonochloridoyl-2-methylbenzoic acid
CID 89389383
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307

Frequently Asked Questions

What is the IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol?
The IUPAC name of 2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol (CID 161273560) is 2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol.
What is the SMILES notation for 2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol?
The canonical SMILES for 2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol is Cc1c(C(=O)O)cccc1C(=O)O.OCC1CO1.
What is the InChIKey of 2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol?
The InChIKey is YNSBIHKVIQFJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4.C3H6O2/c1-5-6(8(10)11)3-2-4-7(5)9(12)13;4-1-3-2-5-3/h2-4H,1H3,(H,10,11)(H,12,13);3-4H,1-2H2.
What are the key properties of 2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol?
2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol has a molecular weight of 254.24 g/mol, XLogP of 0.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,3-dicarboxylic acid;oxiran-2-ylmethanol is sourced from PubChem (CID 161273560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).