2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde

C14H15NO — CID 30030220

IUPAC2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde
SMILESCc1c(C=O)c(C)n(-c2ccccc2)c1C
InChIInChI=1S/C14H15NO/c1-10-11(2)15(12(3)14(10)9-16)13-7-5-4-6-8-13/h4-9H,1-3H3
InChIKeyBUASEJQXPUHOLA-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.22
Rot. Bonds2

About 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde

2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde (PubChem CID 30030220) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde
PubChem CID30030220
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde
SMILESCc1c(C=O)c(C)n(-c2ccccc2)c1C
InChIInChI=1S/C14H15NO/c1-10-11(2)15(12(3)14(10)9-16)13-7-5-4-6-8-13/h4-9H,1-3H3
InChIKeyBUASEJQXPUHOLA-UHFFFAOYSA-N
XLogP3.22
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.22
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 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde?
The IUPAC name of 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde (CID 30030220) is 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde.
What is the SMILES notation for 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde?
The canonical SMILES for 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde is Cc1c(C=O)c(C)n(-c2ccccc2)c1C.
What is the InChIKey of 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde?
The InChIKey is BUASEJQXPUHOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-10-11(2)15(12(3)14(10)9-16)13-7-5-4-6-8-13/h4-9H,1-3H3.
What are the key properties of 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde?
2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde has a molecular weight of 213.28 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde is sourced from PubChem (CID 30030220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).