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

C6H6ClNO — CID 55300982

IUPAC4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde
SMILESCc1c(Cl)c[nH]c1C=O
InChIInChI=1S/C6H6ClNO/c1-4-5(7)2-8-6(4)3-9/h2-3,8H,1H3
InChIKeyMKUGMOGQEGVZBB-UHFFFAOYSA-N
MW143.57 g/mol
LogP1.79
Rot. Bonds1

About 4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde

4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde (PubChem CID 55300982) has the molecular formula C6H6ClNO and a molecular weight of 143.57 g/mol. Its IUPAC name is 4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde
PubChem CID55300982
Molecular FormulaC6H6ClNO
Molecular Weight143.57 g/mol
Exact Mass143.01
IUPAC Name4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde
SMILESCc1c(Cl)c[nH]c1C=O
InChIInChI=1S/C6H6ClNO/c1-4-5(7)2-8-6(4)3-9/h2-3,8H,1H3
InChIKeyMKUGMOGQEGVZBB-UHFFFAOYSA-N
XLogP1.79
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.57
LogP ≤ 51.79
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 4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde (CID 55300982) is 4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde is Cc1c(Cl)c[nH]c1C=O.
What is the InChIKey of 4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is MKUGMOGQEGVZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNO/c1-4-5(7)2-8-6(4)3-9/h2-3,8H,1H3.
What are the key properties of 4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde?
4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 143.57 g/mol, XLogP of 1.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 55300982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).