3-chloro-1H-pyrrole-2,4-dicarbaldehyde

C6H4ClNO2 — CID 10630770

IUPAC3-chloro-1H-pyrrole-2,4-dicarbaldehyde
SMILESO=Cc1c[nH]c(C=O)c1Cl
InChIInChI=1S/C6H4ClNO2/c7-6-4(2-9)1-8-5(6)3-10/h1-3,8H
InChIKeyQHXJOPRJYSKWFU-UHFFFAOYSA-N
MW157.56 g/mol
LogP1.29
Rot. Bonds2

About 3-chloro-1H-pyrrole-2,4-dicarbaldehyde

3-chloro-1H-pyrrole-2,4-dicarbaldehyde (PubChem CID 10630770) has the molecular formula C6H4ClNO2 and a molecular weight of 157.56 g/mol. Its IUPAC name is 3-chloro-1H-pyrrole-2,4-dicarbaldehyde.

Molecular Properties

Compound Name3-chloro-1H-pyrrole-2,4-dicarbaldehyde
PubChem CID10630770
Molecular FormulaC6H4ClNO2
Molecular Weight157.56 g/mol
Exact Mass156.99
IUPAC Name3-chloro-1H-pyrrole-2,4-dicarbaldehyde
SMILESO=Cc1c[nH]c(C=O)c1Cl
InChIInChI=1S/C6H4ClNO2/c7-6-4(2-9)1-8-5(6)3-10/h1-3,8H
InChIKeyQHXJOPRJYSKWFU-UHFFFAOYSA-N
XLogP1.29
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.56
LogP ≤ 51.29
H-Bond Donors ≤ 51
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-1H-pyrrole-2,4-dicarbaldehyde?
The IUPAC name of 3-chloro-1H-pyrrole-2,4-dicarbaldehyde (CID 10630770) is 3-chloro-1H-pyrrole-2,4-dicarbaldehyde.
What is the SMILES notation for 3-chloro-1H-pyrrole-2,4-dicarbaldehyde?
The canonical SMILES for 3-chloro-1H-pyrrole-2,4-dicarbaldehyde is O=Cc1c[nH]c(C=O)c1Cl.
What is the InChIKey of 3-chloro-1H-pyrrole-2,4-dicarbaldehyde?
The InChIKey is QHXJOPRJYSKWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO2/c7-6-4(2-9)1-8-5(6)3-10/h1-3,8H.
What are the key properties of 3-chloro-1H-pyrrole-2,4-dicarbaldehyde?
3-chloro-1H-pyrrole-2,4-dicarbaldehyde has a molecular weight of 157.56 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1H-pyrrole-2,4-dicarbaldehyde is sourced from PubChem (CID 10630770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).