1-benzyl-5-chloropyrrole-2-carbaldehyde

C12H10ClNO — CID 14686207

IUPAC1-benzyl-5-chloropyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Cl)n1Cc1ccccc1
InChIInChI=1S/C12H10ClNO/c13-12-7-6-11(9-15)14(12)8-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyVYGUTOCEVYCZNY-UHFFFAOYSA-N
MW219.67 g/mol
LogP3.00
Rot. Bonds3

About 1-benzyl-5-chloropyrrole-2-carbaldehyde

1-benzyl-5-chloropyrrole-2-carbaldehyde (PubChem CID 14686207) has the molecular formula C12H10ClNO and a molecular weight of 219.67 g/mol. Its IUPAC name is 1-benzyl-5-chloropyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-benzyl-5-chloropyrrole-2-carbaldehyde
PubChem CID14686207
Molecular FormulaC12H10ClNO
Molecular Weight219.67 g/mol
Exact Mass219.05
IUPAC Name1-benzyl-5-chloropyrrole-2-carbaldehyde
SMILESO=Cc1ccc(Cl)n1Cc1ccccc1
InChIInChI=1S/C12H10ClNO/c13-12-7-6-11(9-15)14(12)8-10-4-2-1-3-5-10/h1-7,9H,8H2
InChIKeyVYGUTOCEVYCZNY-UHFFFAOYSA-N
XLogP3.00
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 53.00
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 1-benzyl-5-chloropyrrole-2-carbaldehyde?
The IUPAC name of 1-benzyl-5-chloropyrrole-2-carbaldehyde (CID 14686207) is 1-benzyl-5-chloropyrrole-2-carbaldehyde.
What is the SMILES notation for 1-benzyl-5-chloropyrrole-2-carbaldehyde?
The canonical SMILES for 1-benzyl-5-chloropyrrole-2-carbaldehyde is O=Cc1ccc(Cl)n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-chloropyrrole-2-carbaldehyde?
The InChIKey is VYGUTOCEVYCZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO/c13-12-7-6-11(9-15)14(12)8-10-4-2-1-3-5-10/h1-7,9H,8H2.
What are the key properties of 1-benzyl-5-chloropyrrole-2-carbaldehyde?
1-benzyl-5-chloropyrrole-2-carbaldehyde has a molecular weight of 219.67 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloropyrrole-2-carbaldehyde is sourced from PubChem (CID 14686207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).