3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde

C13H17NO — CID 178112872

IUPAC3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde
SMILESCC1C=CC=CC(C2CCN(C=O)C2)=C1
InChIInChI=1S/C13H17NO/c1-11-4-2-3-5-12(8-11)13-6-7-14(9-13)10-15/h2-5,8,10-11,13H,6-7,9H2,1H3
InChIKeyAVYWZLWRFVRTKY-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.15
Rot. Bonds2

About 3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde

3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde (PubChem CID 178112872) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde
PubChem CID178112872
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde
SMILESCC1C=CC=CC(C2CCN(C=O)C2)=C1
InChIInChI=1S/C13H17NO/c1-11-4-2-3-5-12(8-11)13-6-7-14(9-13)10-15/h2-5,8,10-11,13H,6-7,9H2,1H3
InChIKeyAVYWZLWRFVRTKY-UHFFFAOYSA-N
XLogP2.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde?
The IUPAC name of 3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde (CID 178112872) is 3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde.
What is the SMILES notation for 3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde?
The canonical SMILES for 3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde is CC1C=CC=CC(C2CCN(C=O)C2)=C1.
What is the InChIKey of 3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde?
The InChIKey is AVYWZLWRFVRTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-11-4-2-3-5-12(8-11)13-6-7-14(9-13)10-15/h2-5,8,10-11,13H,6-7,9H2,1H3.
What are the key properties of 3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde?
3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde has a molecular weight of 203.29 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylcyclohepta-1,4,6-trien-1-yl)pyrrolidine-1-carbaldehyde is sourced from PubChem (CID 178112872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).