1-butylpyrrole-3-carbaldehyde

C9H13NO — CID 14669145

IUPAC1-butylpyrrole-3-carbaldehyde
SMILESCCCCn1ccc(C=O)c1
InChIInChI=1S/C9H13NO/c1-2-3-5-10-6-4-9(7-10)8-11/h4,6-8H,2-3,5H2,1H3
InChIKeyNLGTYVNFESLLTE-UHFFFAOYSA-N
MW151.21 g/mol
LogP2.10
Rot. Bonds4

About 1-butylpyrrole-3-carbaldehyde

1-butylpyrrole-3-carbaldehyde (PubChem CID 14669145) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-butylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-butylpyrrole-3-carbaldehyde
PubChem CID14669145
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-butylpyrrole-3-carbaldehyde
SMILESCCCCn1ccc(C=O)c1
InChIInChI=1S/C9H13NO/c1-2-3-5-10-6-4-9(7-10)8-11/h4,6-8H,2-3,5H2,1H3
InChIKeyNLGTYVNFESLLTE-UHFFFAOYSA-N
XLogP2.10
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.10
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-butylpyrrole-3-carbaldehyde?
The IUPAC name of 1-butylpyrrole-3-carbaldehyde (CID 14669145) is 1-butylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-butylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-butylpyrrole-3-carbaldehyde is CCCCn1ccc(C=O)c1.
What is the InChIKey of 1-butylpyrrole-3-carbaldehyde?
The InChIKey is NLGTYVNFESLLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-3-5-10-6-4-9(7-10)8-11/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 1-butylpyrrole-3-carbaldehyde?
1-butylpyrrole-3-carbaldehyde has a molecular weight of 151.21 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butylpyrrole-3-carbaldehyde is sourced from PubChem (CID 14669145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).