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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Related Compounds

4-carbamoyl-3-ethyl-5-methyl-1H-pyrrole-2-carboxylic acid
CID 71756338
5-(5-carboxy-4-ethyl-3-methyl-1H-pyrrole-2-carbonyl)-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid
CID 44718909
4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid
CID 59402574
4-ethyl-2-methyl-5-prop-1-en-2-yl-1H-pyrrole-3-carboxylic acid
CID 143917610
7-chloro-3-ethyl-1H-indole-2-carboxylic acid
CID 84624480
3-ethyl-5-formyl-1H-pyrrole-2,4-dicarboxylic acid
CID 91126021
3-ethyl-5-methyl-4-phenylmethoxycarbonyl-1H-pyrrole-2-carboxylic acid
CID 141106715
5-chloro-3-ethyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 177188064
3-ethyl-4,6-dimethyl-1H-indole-2-carboxylic acid
CID 84622568
3-ethyl-6,7-dimethyl-1H-indole-2-carboxylic acid
CID 84622566
4-chloro-3-(methoxyiminomethyl)-5-methyl-1H-pyrrole-2-carboxylic acid
CID 136613415
3-ethyl-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid
CID 83818294

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).