2-chloro-1H-pyrrole-3-carbaldehyde

C5H4ClNO — CID 82418708

IUPAC2-chloro-1H-pyrrole-3-carbaldehyde
SMILESO=Cc1cc[nH]c1Cl
InChIInChI=1S/C5H4ClNO/c6-5-4(3-8)1-2-7-5/h1-3,7H
InChIKeyOFJKVLRQZYZYMI-UHFFFAOYSA-N
MW129.55 g/mol
LogP1.48
Rot. Bonds1

About 2-chloro-1H-pyrrole-3-carbaldehyde

2-chloro-1H-pyrrole-3-carbaldehyde (PubChem CID 82418708) has the molecular formula C5H4ClNO and a molecular weight of 129.55 g/mol. Its IUPAC name is 2-chloro-1H-pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-1H-pyrrole-3-carbaldehyde
PubChem CID82418708
Molecular FormulaC5H4ClNO
Molecular Weight129.55 g/mol
Exact Mass129.00
IUPAC Name2-chloro-1H-pyrrole-3-carbaldehyde
SMILESO=Cc1cc[nH]c1Cl
InChIInChI=1S/C5H4ClNO/c6-5-4(3-8)1-2-7-5/h1-3,7H
InChIKeyOFJKVLRQZYZYMI-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1H-pyrrole-3-carbaldehyde?
The IUPAC name of 2-chloro-1H-pyrrole-3-carbaldehyde (CID 82418708) is 2-chloro-1H-pyrrole-3-carbaldehyde.
What is the SMILES notation for 2-chloro-1H-pyrrole-3-carbaldehyde?
The canonical SMILES for 2-chloro-1H-pyrrole-3-carbaldehyde is O=Cc1cc[nH]c1Cl.
What is the InChIKey of 2-chloro-1H-pyrrole-3-carbaldehyde?
The InChIKey is OFJKVLRQZYZYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClNO/c6-5-4(3-8)1-2-7-5/h1-3,7H.
What are the key properties of 2-chloro-1H-pyrrole-3-carbaldehyde?
2-chloro-1H-pyrrole-3-carbaldehyde has a molecular weight of 129.55 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1H-pyrrole-3-carbaldehyde is sourced from PubChem (CID 82418708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).