methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate

C14H13NO4 — CID 23735292

IUPACmethyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2cc(C)ccc2O)c[nH]1
InChIInChI=1S/C14H13NO4/c1-8-3-4-12(16)10(5-8)13(17)9-6-11(15-7-9)14(18)19-2/h3-7,15-16H,1-2H3
InChIKeyCSGBWDFLXLSXGR-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.05
Rot. Bonds3

About methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate

methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate (PubChem CID 23735292) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate
PubChem CID23735292
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Namemethyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C(=O)c2cc(C)ccc2O)c[nH]1
InChIInChI=1S/C14H13NO4/c1-8-3-4-12(16)10(5-8)13(17)9-6-11(15-7-9)14(18)19-2/h3-7,15-16H,1-2H3
InChIKeyCSGBWDFLXLSXGR-UHFFFAOYSA-N
XLogP2.05
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-fluorobenzoyl)-1H-pyrrole-2-carboxylate
CID 118959001
1-O-methyl 2-O-propan-2-yl 3-hydroxy-6-(2-hydroxy-5-methylbenzoyl)benzene-1,2-dicarboxylate
CID 56648942
4-(2-hydroxy-5-methylbenzoyl)benzaldehyde
CID 143547610
4-(5-methoxycarbonyl-1H-pyrrol-3-yl)-4-oxobutanoic acid
CID 71756080
4-(2-methoxybenzoyl)-1H-pyrrole-2-carboxylic acid
CID 43340312
4-(2-fluoro-5-methylbenzoyl)-N-pyrimidin-5-yl-1H-pyrrole-2-carboxamide
CID 134610472
1-(2-hydroxy-5-methylphenyl)-2-(methylamino)ethanone
CID 82600157
methyl (E)-4-(2-hydroxy-5-methylphenyl)-4-oxobut-2-enoate
CID 82550154
methyl 5-methyl-1H-pyrrole-3-carboxylate
CID 3831101
methyl 2-bromo-5-methylbenzoate
CID 15110996
dimethyl 4-hydroxybenzene-1,3-dicarboxylate;ethane
CID 143860036
methyl 2-hydroxy-5-[(4-methylbenzoyl)amino]benzoate
CID 838131

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate (CID 23735292) is methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C(=O)c2cc(C)ccc2O)c[nH]1.
What is the InChIKey of methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is CSGBWDFLXLSXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-8-3-4-12(16)10(5-8)13(17)9-6-11(15-7-9)14(18)19-2/h3-7,15-16H,1-2H3.
What are the key properties of methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate?
methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-hydroxy-5-methylbenzoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 23735292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).