1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde

C11H17NO — CID 84657111

IUPAC1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde
SMILESCc1cc(CC(C)C)c(C=O)n1C
InChIInChI=1S/C11H17NO/c1-8(2)5-10-6-9(3)12(4)11(10)7-13/h6-8H,5H2,1-4H3
InChIKeyJMLPXZXEQVUAOF-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.34
Rot. Bonds3

About 1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde

1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde (PubChem CID 84657111) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde
PubChem CID84657111
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde
SMILESCc1cc(CC(C)C)c(C=O)n1C
InChIInChI=1S/C11H17NO/c1-8(2)5-10-6-9(3)12(4)11(10)7-13/h6-8H,5H2,1-4H3
InChIKeyJMLPXZXEQVUAOF-UHFFFAOYSA-N
XLogP2.34
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.34
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 1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde?
The IUPAC name of 1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde (CID 84657111) is 1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde.
What is the SMILES notation for 1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde?
The canonical SMILES for 1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde is Cc1cc(CC(C)C)c(C=O)n1C.
What is the InChIKey of 1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde?
The InChIKey is JMLPXZXEQVUAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8(2)5-10-6-9(3)12(4)11(10)7-13/h6-8H,5H2,1-4H3.
What are the key properties of 1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde?
1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde has a molecular weight of 179.26 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3-(2-methylpropyl)pyrrole-2-carbaldehyde is sourced from PubChem (CID 84657111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).