4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid

C11H16ClNO2 — CID 114605686

IUPAC4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid
SMILESCC(C)C(C)Cn1cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H16ClNO2/c1-7(2)8(3)5-13-6-9(12)4-10(13)11(14)15/h4,6-8H,5H2,1-3H3,(H,14,15)
InChIKeyMLCHSYZZPXKIBD-UHFFFAOYSA-N
MW229.71 g/mol
LogP3.13
Rot. Bonds4

About 4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid

4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid (PubChem CID 114605686) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid
PubChem CID114605686
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid
SMILESCC(C)C(C)Cn1cc(Cl)cc1C(=O)O
InChIInChI=1S/C11H16ClNO2/c1-7(2)8(3)5-13-6-9(12)4-10(13)11(14)15/h4,6-8H,5H2,1-3H3,(H,14,15)
InChIKeyMLCHSYZZPXKIBD-UHFFFAOYSA-N
XLogP3.13
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid (CID 114605686) is 4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid is CC(C)C(C)Cn1cc(Cl)cc1C(=O)O.
What is the InChIKey of 4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid?
The InChIKey is MLCHSYZZPXKIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-7(2)8(3)5-13-6-9(12)4-10(13)11(14)15/h4,6-8H,5H2,1-3H3,(H,14,15).
What are the key properties of 4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid?
4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid has a molecular weight of 229.71 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2,3-dimethylbutyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 114605686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).