(2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate

C13H13NO5 — CID 57230633

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)On2c(O)ccc2O)ccc1C
InChIInChI=1S/C13H13NO5/c1-8-3-4-9(7-10(8)18-2)13(17)19-14-11(15)5-6-12(14)16/h3-7,15-16H,1-2H3
InChIKeyYAHGZZAKYFJGPJ-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.49
Rot. Bonds3

About (2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate

(2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate (PubChem CID 57230633) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate
PubChem CID57230633
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)On2c(O)ccc2O)ccc1C
InChIInChI=1S/C13H13NO5/c1-8-3-4-9(7-10(8)18-2)13(17)19-14-11(15)5-6-12(14)16/h3-7,15-16H,1-2H3
InChIKeyYAHGZZAKYFJGPJ-UHFFFAOYSA-N
XLogP1.49
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

amino 3-methoxy-4-methylbenzoate
CID 175307316
(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
CID 90708966
1-(3-methoxy-4-methylphenyl)propan-1-one
CID 71349712
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
methyl 3-[(3-methoxy-4-methylbenzoyl)amino]-4-methylbenzoate
CID 16604939
2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
CID 78829912
(2,5-dioxopyrrolidin-1-yl) 4-acetyloxy-3-methoxybenzoate
CID 142704886
2-cyclopentyl-1-(3-methoxy-4-methylphenyl)ethanone
CID 114969347
2-(4-bromophenyl)-1-(3-methoxy-4-methylphenyl)ethanone
CID 61055896
(2,6-difluoro-3-methylphenyl)-(3-methoxy-4-methylphenyl)methanone
CID 115794368
(3-methoxy-4-methylphenyl)-(9-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947071
1-[(3-methoxy-4-methylbenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158397

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate (CID 57230633) is (2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate is COc1cc(C(=O)On2c(O)ccc2O)ccc1C.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate?
The InChIKey is YAHGZZAKYFJGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-8-3-4-9(7-10(8)18-2)13(17)19-14-11(15)5-6-12(14)16/h3-7,15-16H,1-2H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate?
(2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate has a molecular weight of 263.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-methoxy-4-methylbenzoate is sourced from PubChem (CID 57230633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).