[5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol

C12H13NO3 — CID 54493828

IUPAC[5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol
SMILESCc1ccc(O)c(-c2ccc(C(O)O)[nH]2)c1
InChIInChI=1S/C12H13NO3/c1-7-2-5-11(14)8(6-7)9-3-4-10(13-9)12(15)16/h2-6,12-16H,1H3
InChIKeyXXRCRNMTGCDQDC-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.68
Rot. Bonds2

About [5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol

[5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol (PubChem CID 54493828) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is [5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol.

Molecular Properties

Compound Name[5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol
PubChem CID54493828
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name[5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol
SMILESCc1ccc(O)c(-c2ccc(C(O)O)[nH]2)c1
InChIInChI=1S/C12H13NO3/c1-7-2-5-11(14)8(6-7)9-3-4-10(13-9)12(15)16/h2-6,12-16H,1H3
InChIKeyXXRCRNMTGCDQDC-UHFFFAOYSA-N
XLogP1.68
TPSA76.48 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol?
The IUPAC name of [5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol (CID 54493828) is [5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol.
What is the SMILES notation for [5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol?
The canonical SMILES for [5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol is Cc1ccc(O)c(-c2ccc(C(O)O)[nH]2)c1.
What is the InChIKey of [5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol?
The InChIKey is XXRCRNMTGCDQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-2-5-11(14)8(6-7)9-3-4-10(13-9)12(15)16/h2-6,12-16H,1H3.
What are the key properties of [5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol?
[5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol has a molecular weight of 219.24 g/mol, XLogP of 1.68, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-hydroxy-5-methylphenyl)-1H-pyrrol-2-yl]methanediol is sourced from PubChem (CID 54493828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).