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

C8H10ClNO2 — CID 67211432

IUPAC4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C)c1Cl
InChIInChI=1S/C8H10ClNO2/c1-3-5-6(9)4(2)10-7(5)8(11)12/h10H,3H2,1-2H3,(H,11,12)
InChIKeyZXTTUYUVMJDZOW-UHFFFAOYSA-N
MW187.63 g/mol
LogP2.24
Rot. Bonds2

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

4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 67211432) has the molecular formula C8H10ClNO2 and a molecular weight of 187.63 g/mol. Its IUPAC name is 4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID67211432
Molecular FormulaC8H10ClNO2
Molecular Weight187.63 g/mol
Exact Mass187.04
IUPAC Name4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(C(=O)O)[nH]c(C)c1Cl
InChIInChI=1S/C8H10ClNO2/c1-3-5-6(9)4(2)10-7(5)8(11)12/h10H,3H2,1-2H3,(H,11,12)
InChIKeyZXTTUYUVMJDZOW-UHFFFAOYSA-N
XLogP2.24
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.63
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid (CID 67211432) is 4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid is CCc1c(C(=O)O)[nH]c(C)c1Cl.
What is the InChIKey of 4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is ZXTTUYUVMJDZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO2/c1-3-5-6(9)4(2)10-7(5)8(11)12/h10H,3H2,1-2H3,(H,11,12).
What are the key properties of 4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid?
4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 187.63 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 67211432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).