4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid

C9H12ClNO2 — CID 91672513

IUPAC4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C(C)C)c(Cl)c1C(=O)O
InChIInChI=1S/C9H12ClNO2/c1-4(2)8-7(10)6(9(12)13)5(3)11-8/h4,11H,1-3H3,(H,12,13)
InChIKeyDREKCOJYKKOPPT-UHFFFAOYSA-N
MW201.65 g/mol
LogP2.80
Rot. Bonds2

About 4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid

4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid (PubChem CID 91672513) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is 4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid
PubChem CID91672513
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C(C)C)c(Cl)c1C(=O)O
InChIInChI=1S/C9H12ClNO2/c1-4(2)8-7(10)6(9(12)13)5(3)11-8/h4,11H,1-3H3,(H,12,13)
InChIKeyDREKCOJYKKOPPT-UHFFFAOYSA-N
XLogP2.80
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid (CID 91672513) is 4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C(C)C)c(Cl)c1C(=O)O.
What is the InChIKey of 4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid?
The InChIKey is DREKCOJYKKOPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2/c1-4(2)8-7(10)6(9(12)13)5(3)11-8/h4,11H,1-3H3,(H,12,13).
What are the key properties of 4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid?
4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid has a molecular weight of 201.65 g/mol, XLogP of 2.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-5-propan-2-yl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 91672513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).