9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one

C15H23NO — CID 10889825

IUPAC9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one
SMILESC=CCC1CCC2=C(C(C)C)CCCC(=O)N21
InChIInChI=1S/C15H23NO/c1-4-6-12-9-10-14-13(11(2)3)7-5-8-15(17)16(12)14/h4,11-12H,1,5-10H2,2-3H3
InChIKeyNGDFCRMPSUSUEO-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.65
Rot. Bonds3

About 9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one

9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one (PubChem CID 10889825) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one.

Molecular Properties

Compound Name9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one
PubChem CID10889825
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one
SMILESC=CCC1CCC2=C(C(C)C)CCCC(=O)N21
InChIInChI=1S/C15H23NO/c1-4-6-12-9-10-14-13(11(2)3)7-5-8-15(17)16(12)14/h4,11-12H,1,5-10H2,2-3H3
InChIKeyNGDFCRMPSUSUEO-UHFFFAOYSA-N
XLogP3.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one?
The IUPAC name of 9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one (CID 10889825) is 9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one.
What is the SMILES notation for 9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one?
The canonical SMILES for 9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one is C=CCC1CCC2=C(C(C)C)CCCC(=O)N21.
What is the InChIKey of 9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one?
The InChIKey is NGDFCRMPSUSUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-4-6-12-9-10-14-13(11(2)3)7-5-8-15(17)16(12)14/h4,11-12H,1,5-10H2,2-3H3.
What are the key properties of 9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one?
9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one has a molecular weight of 233.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-propan-2-yl-3-prop-2-enyl-1,2,3,6,7,8-hexahydropyrrolo[1,2-a]azepin-5-one is sourced from PubChem (CID 10889825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).