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

C7H5ClN2O2 — CID 59402574

IUPAC4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C#N)c1Cl
InChIInChI=1S/C7H5ClN2O2/c1-3-5(8)4(2-9)6(10-3)7(11)12/h10H,1H3,(H,11,12)
InChIKeyDEFNWWLJQNJZAT-UHFFFAOYSA-N
MW184.58 g/mol
LogP1.55
Rot. Bonds1

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

4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 59402574) has the molecular formula C7H5ClN2O2 and a molecular weight of 184.58 g/mol. Its IUPAC name is 4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID59402574
Molecular FormulaC7H5ClN2O2
Molecular Weight184.58 g/mol
Exact Mass184.00
IUPAC Name4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid
SMILESCc1[nH]c(C(=O)O)c(C#N)c1Cl
InChIInChI=1S/C7H5ClN2O2/c1-3-5(8)4(2-9)6(10-3)7(11)12/h10H,1H3,(H,11,12)
InChIKeyDEFNWWLJQNJZAT-UHFFFAOYSA-N
XLogP1.55
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.58
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid (CID 59402574) is 4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid is Cc1[nH]c(C(=O)O)c(C#N)c1Cl.
What is the InChIKey of 4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is DEFNWWLJQNJZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClN2O2/c1-3-5(8)4(2-9)6(10-3)7(11)12/h10H,1H3,(H,11,12).
What are the key properties of 4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid?
4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 184.58 g/mol, XLogP of 1.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-cyano-5-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 59402574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).