5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde

C12H10ClNO — CID 2966634

IUPAC5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1c(C=O)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO/c1-14-11(8-15)6-7-12(14)9-2-4-10(13)5-3-9/h2-8H,1H3
InChIKeyDAQYSXUEFNMIPO-UHFFFAOYSA-N
MW219.67 g/mol
LogP3.16
Rot. Bonds2

About 5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde

5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde (PubChem CID 2966634) has the molecular formula C12H10ClNO and a molecular weight of 219.67 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde
PubChem CID2966634
Molecular FormulaC12H10ClNO
Molecular Weight219.67 g/mol
Exact Mass219.05
IUPAC Name5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde
SMILESCn1c(C=O)ccc1-c1ccc(Cl)cc1
InChIInChI=1S/C12H10ClNO/c1-14-11(8-15)6-7-12(14)9-2-4-10(13)5-3-9/h2-8H,1H3
InChIKeyDAQYSXUEFNMIPO-UHFFFAOYSA-N
XLogP3.16
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 53.16
H-Bond Donors ≤ 50
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-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde?
The IUPAC name of 5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde (CID 2966634) is 5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde?
The canonical SMILES for 5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde is Cn1c(C=O)ccc1-c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde?
The InChIKey is DAQYSXUEFNMIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO/c1-14-11(8-15)6-7-12(14)9-2-4-10(13)5-3-9/h2-8H,1H3.
What are the key properties of 5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde?
5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde has a molecular weight of 219.67 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde is sourced from PubChem (CID 2966634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).