3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol

C13H14ClNO2 — CID 54292038

IUPAC3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol
SMILESCc1cc(Cl)c(-c2c(O)[nH]c(C)c2O)cc1C
InChIInChI=1S/C13H14ClNO2/c1-6-4-9(10(14)5-7(6)2)11-12(16)8(3)15-13(11)17/h4-5,15-17H,1-3H3
InChIKeyRYEIBOMCZSACBE-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.67
Rot. Bonds1

About 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol

3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol (PubChem CID 54292038) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol
PubChem CID54292038
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol
SMILESCc1cc(Cl)c(-c2c(O)[nH]c(C)c2O)cc1C
InChIInChI=1S/C13H14ClNO2/c1-6-4-9(10(14)5-7(6)2)11-12(16)8(3)15-13(11)17/h4-5,15-17H,1-3H3
InChIKeyRYEIBOMCZSACBE-UHFFFAOYSA-N
XLogP3.67
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol?
The IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol (CID 54292038) is 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol.
What is the SMILES notation for 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol?
The canonical SMILES for 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol is Cc1cc(Cl)c(-c2c(O)[nH]c(C)c2O)cc1C.
What is the InChIKey of 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol?
The InChIKey is RYEIBOMCZSACBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-6-4-9(10(14)5-7(6)2)11-12(16)8(3)15-13(11)17/h4-5,15-17H,1-3H3.
What are the key properties of 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol?
3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol has a molecular weight of 251.71 g/mol, XLogP of 3.67, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dimethylphenyl)-5-methyl-1H-pyrrole-2,4-diol is sourced from PubChem (CID 54292038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).