4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde

C14H14ClNO — CID 91672452

IUPAC4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde
SMILESCCn1c(C)c(C=O)c(Cl)c1-c1ccccc1
InChIInChI=1S/C14H14ClNO/c1-3-16-10(2)12(9-17)13(15)14(16)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyXVKXJRNKOZXNAT-UHFFFAOYSA-N
MW247.73 g/mol
LogP3.95
Rot. Bonds3

About 4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde

4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde (PubChem CID 91672452) has the molecular formula C14H14ClNO and a molecular weight of 247.73 g/mol. Its IUPAC name is 4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde
PubChem CID91672452
Molecular FormulaC14H14ClNO
Molecular Weight247.73 g/mol
Exact Mass247.08
IUPAC Name4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde
SMILESCCn1c(C)c(C=O)c(Cl)c1-c1ccccc1
InChIInChI=1S/C14H14ClNO/c1-3-16-10(2)12(9-17)13(15)14(16)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKeyXVKXJRNKOZXNAT-UHFFFAOYSA-N
XLogP3.95
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 53.95
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 4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde?
The IUPAC name of 4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde (CID 91672452) is 4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde.
What is the SMILES notation for 4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde?
The canonical SMILES for 4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde is CCn1c(C)c(C=O)c(Cl)c1-c1ccccc1.
What is the InChIKey of 4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde?
The InChIKey is XVKXJRNKOZXNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c1-3-16-10(2)12(9-17)13(15)14(16)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3.
What are the key properties of 4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde?
4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde has a molecular weight of 247.73 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethyl-2-methyl-5-phenylpyrrole-3-carbaldehyde is sourced from PubChem (CID 91672452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).