1H-pyrrole-3-carbonyl chloride

C5H4ClNO — CID 87326068

IUPAC1H-pyrrole-3-carbonyl chloride
SMILESO=C(Cl)c1cc[nH]c1
InChIInChI=1S/C5H4ClNO/c6-5(8)4-1-2-7-3-4/h1-3,7H
InChIKeyOLDSHWRKTOWTQR-UHFFFAOYSA-N
MW129.55 g/mol
LogP1.39
Rot. Bonds1

About 1H-pyrrole-3-carbonyl chloride

1H-pyrrole-3-carbonyl chloride (PubChem CID 87326068) has the molecular formula C5H4ClNO and a molecular weight of 129.55 g/mol. Its IUPAC name is 1H-pyrrole-3-carbonyl chloride.

Molecular Properties

Compound Name1H-pyrrole-3-carbonyl chloride
PubChem CID87326068
Molecular FormulaC5H4ClNO
Molecular Weight129.55 g/mol
Exact Mass129.00
IUPAC Name1H-pyrrole-3-carbonyl chloride
SMILESO=C(Cl)c1cc[nH]c1
InChIInChI=1S/C5H4ClNO/c6-5(8)4-1-2-7-3-4/h1-3,7H
InChIKeyOLDSHWRKTOWTQR-UHFFFAOYSA-N
XLogP1.39
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.55
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-pyrrole-3-carbonyl chloride?
The IUPAC name of 1H-pyrrole-3-carbonyl chloride (CID 87326068) is 1H-pyrrole-3-carbonyl chloride.
What is the SMILES notation for 1H-pyrrole-3-carbonyl chloride?
The canonical SMILES for 1H-pyrrole-3-carbonyl chloride is O=C(Cl)c1cc[nH]c1.
What is the InChIKey of 1H-pyrrole-3-carbonyl chloride?
The InChIKey is OLDSHWRKTOWTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO/c6-5(8)4-1-2-7-3-4/h1-3,7H.
What are the key properties of 1H-pyrrole-3-carbonyl chloride?
1H-pyrrole-3-carbonyl chloride has a molecular weight of 129.55 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrole-3-carbonyl chloride is sourced from PubChem (CID 87326068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).