4-chloro-1H-pyrrole-3-carboxylic acid

C5H4ClNO2 — CID 82417743

IUPAC4-chloro-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]cc1Cl
InChIInChI=1S/C5H4ClNO2/c6-4-2-7-1-3(4)5(8)9/h1-2,7H,(H,8,9)
InChIKeyOYDHCWCMTAWTEN-UHFFFAOYSA-N
MW145.54 g/mol
LogP1.37
Rot. Bonds1

About 4-chloro-1H-pyrrole-3-carboxylic acid

4-chloro-1H-pyrrole-3-carboxylic acid (PubChem CID 82417743) has the molecular formula C5H4ClNO2 and a molecular weight of 145.54 g/mol. Its IUPAC name is 4-chloro-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1H-pyrrole-3-carboxylic acid
PubChem CID82417743
Molecular FormulaC5H4ClNO2
Molecular Weight145.54 g/mol
Exact Mass144.99
IUPAC Name4-chloro-1H-pyrrole-3-carboxylic acid
SMILESO=C(O)c1c[nH]cc1Cl
InChIInChI=1S/C5H4ClNO2/c6-4-2-7-1-3(4)5(8)9/h1-2,7H,(H,8,9)
InChIKeyOYDHCWCMTAWTEN-UHFFFAOYSA-N
XLogP1.37
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.54
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3,5-dichlorophenyl)-1H-pyrrole-3-carboxylic acid
CID 60789782
4-cyclopropyl-1H-pyrrole-3-carboxylic acid
CID 62313448
2,3,5-trichloro-4-hydroxybenzoic acid
CID 23600077
4-(2-bromo-5-chlorophenyl)-1H-pyrrole-3-carboxylic acid
CID 66161255
4-[(4-carboxy-3-chlorophenyl)methyl]-2-chlorobenzoic acid
CID 19980721
7-chloro-1H-pyrrolo[3,2-c]pyridine-3-carboxylic acid
CID 133063787
2-chlorobenzoic acid;terbium(3+);trichloride;hydrate
CID 174885949
2-chloro-5-ethynylbenzoic acid
CID 18438663
5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 145411084
6-chloro-1H-benzimidazole-5-carboxylic acid
CID 57429095
2,3-diamino-4-chlorobenzoic acid
CID 10655174
sodium;hydride;2,3,4-trichlorobenzoic acid
CID 174433618

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-chloro-1H-pyrrole-3-carboxylic acid (CID 82417743) is 4-chloro-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-chloro-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-chloro-1H-pyrrole-3-carboxylic acid is O=C(O)c1c[nH]cc1Cl.
What is the InChIKey of 4-chloro-1H-pyrrole-3-carboxylic acid?
The InChIKey is OYDHCWCMTAWTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO2/c6-4-2-7-1-3(4)5(8)9/h1-2,7H,(H,8,9).
What are the key properties of 4-chloro-1H-pyrrole-3-carboxylic acid?
4-chloro-1H-pyrrole-3-carboxylic acid has a molecular weight of 145.54 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82417743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).