2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

C14H22N2O2 — CID 134071467

IUPAC2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESC=CCN1CCC2CN(C(=O)C(C)C)CC2C1=O
InChIInChI=1S/C14H22N2O2/c1-4-6-15-7-5-11-8-16(13(17)10(2)3)9-12(11)14(15)18/h4,10-12H,1,5-9H2,2-3H3
InChIKeyJRXCXPCYCVYIDI-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.14
Rot. Bonds3

About 2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one

2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (PubChem CID 134071467) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.

Molecular Properties

Compound Name2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
PubChem CID134071467
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
SMILESC=CCN1CCC2CN(C(=O)C(C)C)CC2C1=O
InChIInChI=1S/C14H22N2O2/c1-4-6-15-7-5-11-8-16(13(17)10(2)3)9-12(11)14(15)18/h4,10-12H,1,5-9H2,2-3H3
InChIKeyJRXCXPCYCVYIDI-UHFFFAOYSA-N
XLogP1.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The IUPAC name of 2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one (CID 134071467) is 2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one.
What is the SMILES notation for 2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The canonical SMILES for 2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is C=CCN1CCC2CN(C(=O)C(C)C)CC2C1=O.
What is the InChIKey of 2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
The InChIKey is JRXCXPCYCVYIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-6-15-7-5-11-8-16(13(17)10(2)3)9-12(11)14(15)18/h4,10-12H,1,5-9H2,2-3H3.
What are the key properties of 2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one?
2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one has a molecular weight of 250.34 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoyl)-5-prop-2-enyl-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one is sourced from PubChem (CID 134071467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).