2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde

C12H17NO2 — CID 3155644

IUPAC2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1CC1CCCO1
InChIInChI=1S/C12H17NO2/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h6,8,12H,3-5,7H2,1-2H3
InChIKeyCUEZTQJBZXOTCJ-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.10
Rot. Bonds3

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

2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde (PubChem CID 3155644) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde.

Molecular Properties

Compound Name2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde
PubChem CID3155644
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde
SMILESCc1cc(C=O)c(C)n1CC1CCCO1
InChIInChI=1S/C12H17NO2/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h6,8,12H,3-5,7H2,1-2H3
InChIKeyCUEZTQJBZXOTCJ-UHFFFAOYSA-N
XLogP2.10
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde?
The IUPAC name of 2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde (CID 3155644) is 2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde.
What is the SMILES notation for 2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde?
The canonical SMILES for 2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde is Cc1cc(C=O)c(C)n1CC1CCCO1.
What is the InChIKey of 2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde?
The InChIKey is CUEZTQJBZXOTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h6,8,12H,3-5,7H2,1-2H3.
What are the key properties of 2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde?
2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde has a molecular weight of 207.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrole-3-carbaldehyde is sourced from PubChem (CID 3155644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).