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

C10H13NO — CID 66410536

IUPAC1-(2-methylidenebutyl)pyrrole-3-carbaldehyde
SMILESC=C(CC)Cn1ccc(C=O)c1
InChIInChI=1S/C10H13NO/c1-3-9(2)6-11-5-4-10(7-11)8-12/h4-5,7-8H,2-3,6H2,1H3
InChIKeyIVYFAUKKLXEQAB-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.27
Rot. Bonds4

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

1-(2-methylidenebutyl)pyrrole-3-carbaldehyde (PubChem CID 66410536) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(2-methylidenebutyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(2-methylidenebutyl)pyrrole-3-carbaldehyde
PubChem CID66410536
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-(2-methylidenebutyl)pyrrole-3-carbaldehyde
SMILESC=C(CC)Cn1ccc(C=O)c1
InChIInChI=1S/C10H13NO/c1-3-9(2)6-11-5-4-10(7-11)8-12/h4-5,7-8H,2-3,6H2,1H3
InChIKeyIVYFAUKKLXEQAB-UHFFFAOYSA-N
XLogP2.27
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenebutyl)pyrrole-3-carbaldehyde?
The IUPAC name of 1-(2-methylidenebutyl)pyrrole-3-carbaldehyde (CID 66410536) is 1-(2-methylidenebutyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(2-methylidenebutyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 1-(2-methylidenebutyl)pyrrole-3-carbaldehyde is C=C(CC)Cn1ccc(C=O)c1.
What is the InChIKey of 1-(2-methylidenebutyl)pyrrole-3-carbaldehyde?
The InChIKey is IVYFAUKKLXEQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-9(2)6-11-5-4-10(7-11)8-12/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of 1-(2-methylidenebutyl)pyrrole-3-carbaldehyde?
1-(2-methylidenebutyl)pyrrole-3-carbaldehyde has a molecular weight of 163.22 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenebutyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 66410536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).