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

C12H11NO4 — CID 90708966

IUPAC(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
SMILESCc1cccc(C(=O)On2c(O)ccc2O)c1
InChIInChI=1S/C12H11NO4/c1-8-3-2-4-9(7-8)12(16)17-13-10(14)5-6-11(13)15/h2-7,14-15H,1H3
InChIKeyMPVWLCLZIMEOES-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.48
Rot. Bonds2

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

(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate (PubChem CID 90708966) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
PubChem CID90708966
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate
SMILESCc1cccc(C(=O)On2c(O)ccc2O)c1
InChIInChI=1S/C12H11NO4/c1-8-3-2-4-9(7-8)12(16)17-13-10(14)5-6-11(13)15/h2-7,14-15H,1H3
InChIKeyMPVWLCLZIMEOES-UHFFFAOYSA-N
XLogP1.48
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2,5-dihydroxypyrrol-1-yl) 3-(125I)iodobenzoate
CID 90888627
piperazin-1-yl 3-methylbenzoate
CID 175416876
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
(3-methylbenzoyl)oxysulfonyl 3-methylbenzoate
CID 87155978
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
hydroxymethyl 3-methylbenzoate
CID 54320661
(4-oxo-2-phenylquinazolin-3-yl) 3-methylbenzoate
CID 118737680
bis(3-methylphenyl)methanone
CID 17848
(2,5-dihydroxypyrrol-1-yl) 3-[[(2-methylpropan-2-yl)oxycarbonylamino]oxymethyl]benzoate
CID 90904128
(4-hydroxyphenyl)-(3-methylphenyl)methanone
CID 22132621
(2,5-dihydroxypyrrol-1-yl) 2-methylcyclopropene-1-carboxylate
CID 123633272
(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate (CID 90708966) is (2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate is Cc1cccc(C(=O)On2c(O)ccc2O)c1.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate?
The InChIKey is MPVWLCLZIMEOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-8-3-2-4-9(7-8)12(16)17-13-10(14)5-6-11(13)15/h2-7,14-15H,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate?
(2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate has a molecular weight of 233.22 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 3-methylbenzoate is sourced from PubChem (CID 90708966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).