1-(3-methylbutyl)pyrrole-2-carbaldehyde

C10H15NO — CID 20560333

IUPAC1-(3-methylbutyl)pyrrole-2-carbaldehyde
SMILESCC(C)CCn1cccc1C=O
InChIInChI=1S/C10H15NO/c1-9(2)5-7-11-6-3-4-10(11)8-12/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyJVGRNRKMDAVBIH-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.35
Rot. Bonds4

About 1-(3-methylbutyl)pyrrole-2-carbaldehyde

1-(3-methylbutyl)pyrrole-2-carbaldehyde (PubChem CID 20560333) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-(3-methylbutyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-(3-methylbutyl)pyrrole-2-carbaldehyde
PubChem CID20560333
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-(3-methylbutyl)pyrrole-2-carbaldehyde
SMILESCC(C)CCn1cccc1C=O
InChIInChI=1S/C10H15NO/c1-9(2)5-7-11-6-3-4-10(11)8-12/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyJVGRNRKMDAVBIH-UHFFFAOYSA-N
XLogP2.35
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.35
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-(3-methylbutyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1-(3-methylbutyl)pyrrole-2-carbaldehyde (CID 20560333) is 1-(3-methylbutyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-(3-methylbutyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1-(3-methylbutyl)pyrrole-2-carbaldehyde is CC(C)CCn1cccc1C=O.
What is the InChIKey of 1-(3-methylbutyl)pyrrole-2-carbaldehyde?
The InChIKey is JVGRNRKMDAVBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-9(2)5-7-11-6-3-4-10(11)8-12/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)pyrrole-2-carbaldehyde?
1-(3-methylbutyl)pyrrole-2-carbaldehyde has a molecular weight of 165.24 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 20560333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).