1-chloro-3,4-dimethylpyrrole-2,5-diol

C6H8ClNO2 — CID 91100060

IUPAC1-chloro-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(Cl)c1O
InChIInChI=1S/C6H8ClNO2/c1-3-4(2)6(10)8(7)5(3)9/h9-10H,1-2H3
InChIKeyBCBVFNNSQILRPA-UHFFFAOYSA-N
MW161.59 g/mol
LogP1.52
Rot. Bonds

About 1-chloro-3,4-dimethylpyrrole-2,5-diol

1-chloro-3,4-dimethylpyrrole-2,5-diol (PubChem CID 91100060) has the molecular formula C6H8ClNO2 and a molecular weight of 161.59 g/mol. Its IUPAC name is 1-chloro-3,4-dimethylpyrrole-2,5-diol.

Molecular Properties

Compound Name1-chloro-3,4-dimethylpyrrole-2,5-diol
PubChem CID91100060
Molecular FormulaC6H8ClNO2
Molecular Weight161.59 g/mol
Exact Mass161.02
IUPAC Name1-chloro-3,4-dimethylpyrrole-2,5-diol
SMILESCc1c(C)c(O)n(Cl)c1O
InChIInChI=1S/C6H8ClNO2/c1-3-4(2)6(10)8(7)5(3)9/h9-10H,1-2H3
InChIKeyBCBVFNNSQILRPA-UHFFFAOYSA-N
XLogP1.52
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Dimethyl-1-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 90855816
3,4-Dimethyl-1-(trifluoromethyl)pyrrole-2,5-diol
CID 90883535
1-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-3,4-dimethylpyrrole-2,5-diol
CID 91287767
3-ethenyl-4-methyl-1H-pyrrole-2,5-diol
CID 91549041
3,4-dimethyl-1H-pyrrole-2,5-diol
CID 53631232
(2,5-Dihydroxy-3,4-dimethylpyrrol-1-yl) acetate
CID 53764964
3-Ethenyl-1,4-dimethylpyrrole-2,5-diol
CID 53865610
1-(Hydroxymethyl)-3,4-dimethylpyrrole-2,5-diol
CID 54194747
1,3,4-Trimethylpyrrole-2,5-diol
CID 54321733
3,4-Dimethyl-1-propan-2-ylpyrrole-2,5-diol
CID 90692852
1-(3,3-Dimethylbutyl)-3,4-dimethylpyrrole-2,5-diol
CID 90750204
1-Amino-3-ethenyl-4-methylpyrrole-2,5-diol
CID 90982032

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,4-dimethylpyrrole-2,5-diol?
The IUPAC name of 1-chloro-3,4-dimethylpyrrole-2,5-diol (CID 91100060) is 1-chloro-3,4-dimethylpyrrole-2,5-diol.
What is the SMILES notation for 1-chloro-3,4-dimethylpyrrole-2,5-diol?
The canonical SMILES for 1-chloro-3,4-dimethylpyrrole-2,5-diol is Cc1c(C)c(O)n(Cl)c1O.
What is the InChIKey of 1-chloro-3,4-dimethylpyrrole-2,5-diol?
The InChIKey is BCBVFNNSQILRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO2/c1-3-4(2)6(10)8(7)5(3)9/h9-10H,1-2H3.
What are the key properties of 1-chloro-3,4-dimethylpyrrole-2,5-diol?
1-chloro-3,4-dimethylpyrrole-2,5-diol has a molecular weight of 161.59 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,4-dimethylpyrrole-2,5-diol is sourced from PubChem (CID 91100060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).