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

C7H6ClNO2 — CID 59196761

IUPAC5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde
SMILESCc1c(C=O)[nH]c(Cl)c1C=O
InChIInChI=1S/C7H6ClNO2/c1-4-5(2-10)7(8)9-6(4)3-11/h2-3,9H,1H3
InChIKeyBIGDZNFOWVEOAR-UHFFFAOYSA-N
MW171.58 g/mol
LogP1.60
Rot. Bonds2

About 5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde

5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde (PubChem CID 59196761) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is 5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde.

Molecular Properties

Compound Name5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde
PubChem CID59196761
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Name5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde
SMILESCc1c(C=O)[nH]c(Cl)c1C=O
InChIInChI=1S/C7H6ClNO2/c1-4-5(2-10)7(8)9-6(4)3-11/h2-3,9H,1H3
InChIKeyBIGDZNFOWVEOAR-UHFFFAOYSA-N
XLogP1.60
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.58
LogP ≤ 51.60
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 5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde?
The IUPAC name of 5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde (CID 59196761) is 5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde.
What is the SMILES notation for 5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde?
The canonical SMILES for 5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde is Cc1c(C=O)[nH]c(Cl)c1C=O.
What is the InChIKey of 5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde?
The InChIKey is BIGDZNFOWVEOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2/c1-4-5(2-10)7(8)9-6(4)3-11/h2-3,9H,1H3.
What are the key properties of 5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde?
5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde has a molecular weight of 171.58 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1H-pyrrole-2,4-dicarbaldehyde is sourced from PubChem (CID 59196761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).