1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde

C14H14ClNO — CID 23008567

IUPAC1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO/c1-10-7-13(9-17)11(2)16(10)8-12-3-5-14(15)6-4-12/h3-7,9H,8H2,1-2H3
InChIKeyLKPHRVZOBDQPAK-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.62
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde

1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 23008567) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID23008567
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1Cc1ccc(Cl)cc1
InChIInChI=1S/C14H14ClNO/c1-10-7-13(9-17)11(2)16(10)8-12-3-5-14(15)6-4-12/h3-7,9H,8H2,1-2H3
InChIKeyLKPHRVZOBDQPAK-UHFFFAOYSA-N
XLogP3.62
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.62
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-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde (CID 23008567) is 1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is LKPHRVZOBDQPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-10-7-13(9-17)11(2)16(10)8-12-3-5-14(15)6-4-12/h3-7,9H,8H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde?
1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 247.72 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 23008567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).