(2-methylphenyl) 2,3-dihydroxybenzoate

C14H12O4 — CID 69026633

IUPAC(2-methylphenyl) 2,3-dihydroxybenzoate
SMILESCc1ccccc1OC(=O)c1cccc(O)c1O
InChIInChI=1S/C14H12O4/c1-9-5-2-3-8-12(9)18-14(17)10-6-4-7-11(15)13(10)16/h2-8,15-16H,1H3
InChIKeyCBOSTGRLXQRMBH-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.63
Rot. Bonds2

About (2-methylphenyl) 2,3-dihydroxybenzoate

(2-methylphenyl) 2,3-dihydroxybenzoate (PubChem CID 69026633) has the molecular formula C14H12O4 and a molecular weight of 244.25 g/mol. Its IUPAC name is (2-methylphenyl) 2,3-dihydroxybenzoate.

Molecular Properties

Compound Name(2-methylphenyl) 2,3-dihydroxybenzoate
PubChem CID69026633
Molecular FormulaC14H12O4
Molecular Weight244.25 g/mol
Exact Mass244.07
IUPAC Name(2-methylphenyl) 2,3-dihydroxybenzoate
SMILESCc1ccccc1OC(=O)c1cccc(O)c1O
InChIInChI=1S/C14H12O4/c1-9-5-2-3-8-12(9)18-14(17)10-6-4-7-11(15)13(10)16/h2-8,15-16H,1H3
InChIKeyCBOSTGRLXQRMBH-UHFFFAOYSA-N
XLogP2.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(2-hydroxy-3-methylbenzoyl)oxybenzoic acid
CID 56975164
1-O-methyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6424489
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
(2-methylphenyl) 2-methoxycarbonyloxybenzoate
CID 69024261
3-(2-hydroxybenzoyl)oxy-2-methylbenzoic acid
CID 129189954
(2,3-dihydroxybenzoyl) 2,3-dihydroxybenzenecarboperoxoate
CID 151078353
(2-methylphenyl) 2-[(2-chlorophenyl)methoxy]benzoate
CID 2457678
(2-methylphenyl) 2-aminofuran-3-carboxylate
CID 117213320
1-O-cyclohexyl 2-O-(2-methylphenyl) benzene-1,2-dicarboxylate
CID 6423695
sodium 2-(2-hydroxybenzoyl)oxybenzoate
CID 23662396
[3-(2-methylbenzoyl)oxy-2-pyridin-2-ylphenyl] 2-methylbenzoate
CID 46187632
naphthalen-1-yl 2-hydroxybenzoate
CID 504536

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 2,3-dihydroxybenzoate?
The IUPAC name of (2-methylphenyl) 2,3-dihydroxybenzoate (CID 69026633) is (2-methylphenyl) 2,3-dihydroxybenzoate.
What is the SMILES notation for (2-methylphenyl) 2,3-dihydroxybenzoate?
The canonical SMILES for (2-methylphenyl) 2,3-dihydroxybenzoate is Cc1ccccc1OC(=O)c1cccc(O)c1O.
What is the InChIKey of (2-methylphenyl) 2,3-dihydroxybenzoate?
The InChIKey is CBOSTGRLXQRMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O4/c1-9-5-2-3-8-12(9)18-14(17)10-6-4-7-11(15)13(10)16/h2-8,15-16H,1H3.
What are the key properties of (2-methylphenyl) 2,3-dihydroxybenzoate?
(2-methylphenyl) 2,3-dihydroxybenzoate has a molecular weight of 244.25 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 2,3-dihydroxybenzoate is sourced from PubChem (CID 69026633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).