2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

C9H12ClNO2 — CID 178190492

IUPAC2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(Cl)n1C(C)C
InChIInChI=1S/C9H12ClNO2/c1-5(2)11-6(3)4-7(8(11)10)9(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyJNXKUXYSJIZBIO-UHFFFAOYSA-N
MW201.65 g/mol
LogP2.73
Rot. Bonds2

About 2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid

2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (PubChem CID 178190492) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
PubChem CID178190492
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid
SMILESCc1cc(C(=O)O)c(Cl)n1C(C)C
InChIInChI=1S/C9H12ClNO2/c1-5(2)11-6(3)4-7(8(11)10)9(12)13/h4-5H,1-3H3,(H,12,13)
InChIKeyJNXKUXYSJIZBIO-UHFFFAOYSA-N
XLogP2.73
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119369450
2,5-dimethyl-1-(5-methylhexan-2-yl)pyrrole-3-carboxylic acid
CID 63925287
2,5-dimethyl-1-(2-methylpentan-3-yl)pyrrole-3-carboxylic acid
CID 61469102
1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2,2,2-trifluoroethanone
CID 82495978
2-(3,5-dichloroanilino)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654146
2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-methylamino]acetic acid
CID 119172481
3-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-2-methylpropanoic acid
CID 119237626
2-(azepan-1-yl)-1-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)ethanone
CID 110654057
(3R)-1-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 124682210
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 29037309
(3R)-1-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124682211
(2S)-1-(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)piperidine-2-carboxylic acid
CID 129414629

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The IUPAC name of 2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid (CID 178190492) is 2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid.
What is the SMILES notation for 2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The canonical SMILES for 2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is Cc1cc(C(=O)O)c(Cl)n1C(C)C.
What is the InChIKey of 2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
The InChIKey is JNXKUXYSJIZBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2/c1-5(2)11-6(3)4-7(8(11)10)9(12)13/h4-5H,1-3H3,(H,12,13).
What are the key properties of 2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid?
2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid has a molecular weight of 201.65 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-1-propan-2-ylpyrrole-3-carboxylic acid is sourced from PubChem (CID 178190492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).