(9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one

C9H13NO — CID 45088291

IUPAC(9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one
SMILESO=C1CC[C@H]2CCC=CCN12
InChIInChI=1S/C9H13NO/c11-9-6-5-8-4-2-1-3-7-10(8)9/h1,3,8H,2,4-7H2/t8-/m1/s1
InChIKeyKWYJCBGOOWUGHM-MRVPVSSYSA-N
MW151.21 g/mol
LogP1.33
Rot. Bonds

About (9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one

(9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one (PubChem CID 45088291) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one
PubChem CID45088291
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one
SMILESO=C1CC[C@H]2CCC=CCN12
InChIInChI=1S/C9H13NO/c11-9-6-5-8-4-2-1-3-7-10(8)9/h1,3,8H,2,4-7H2/t8-/m1/s1
InChIKeyKWYJCBGOOWUGHM-MRVPVSSYSA-N
XLogP1.33
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.33
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 (9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The IUPAC name of (9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one (CID 45088291) is (9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one.
What is the SMILES notation for (9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The canonical SMILES for (9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one is O=C1CC[C@H]2CCC=CCN12.
What is the InChIKey of (9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The InChIKey is KWYJCBGOOWUGHM-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13NO/c11-9-6-5-8-4-2-1-3-7-10(8)9/h1,3,8H,2,4-7H2/t8-/m1/s1.
What are the key properties of (9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
(9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one has a molecular weight of 151.21 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one is sourced from PubChem (CID 45088291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).