3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid

C6H4ClNO3 — CID 86644902

IUPAC3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid
SMILESO=Cc1cc(Cl)c(C(=O)O)[nH]1
InChIInChI=1S/C6H4ClNO3/c7-4-1-3(2-9)8-5(4)6(10)11/h1-2,8H,(H,10,11)
InChIKeyFCYIBSJCQCDPKO-UHFFFAOYSA-N
MW173.56 g/mol
LogP1.18
Rot. Bonds2

About 3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid

3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid (PubChem CID 86644902) has the molecular formula C6H4ClNO3 and a molecular weight of 173.56 g/mol. Its IUPAC name is 3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid
PubChem CID86644902
Molecular FormulaC6H4ClNO3
Molecular Weight173.56 g/mol
Exact Mass172.99
IUPAC Name3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid
SMILESO=Cc1cc(Cl)c(C(=O)O)[nH]1
InChIInChI=1S/C6H4ClNO3/c7-4-1-3(2-9)8-5(4)6(10)11/h1-2,8H,(H,10,11)
InChIKeyFCYIBSJCQCDPKO-UHFFFAOYSA-N
XLogP1.18
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.56
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid (CID 86644902) is 3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid is O=Cc1cc(Cl)c(C(=O)O)[nH]1.
What is the InChIKey of 3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is FCYIBSJCQCDPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO3/c7-4-1-3(2-9)8-5(4)6(10)11/h1-2,8H,(H,10,11).
What are the key properties of 3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid?
3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 173.56 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-formyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 86644902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).