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

C9H13NO2 — CID 59052758

IUPAC(9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one
SMILESO=C1CC[C@H]2C(O)CC=CCN12
InChIInChI=1S/C9H13NO2/c11-8-3-1-2-6-10-7(8)4-5-9(10)12/h1-2,7-8,11H,3-6H2/t7-,8?/m0/s1
InChIKeyQSRUVMQRRPARGM-JAMMHHFISA-N
MW167.21 g/mol
LogP0.30
Rot. Bonds

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

(9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one (PubChem CID 59052758) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one
PubChem CID59052758
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one
SMILESO=C1CC[C@H]2C(O)CC=CCN12
InChIInChI=1S/C9H13NO2/c11-8-3-1-2-6-10-7(8)4-5-9(10)12/h1-2,7-8,11H,3-6H2/t7-,8?/m0/s1
InChIKeyQSRUVMQRRPARGM-JAMMHHFISA-N
XLogP0.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8R,8aR)-8-hydroxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one
CID 57385438
(8S,8aR)-8-hydroxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one
CID 101577498
(5R)-5-[(1R)-1-hydroxy-2-methylbut-2-enyl]-1-prop-2-enylpyrrolidin-2-one
CID 135041770
(8S,8aS)-8-hydroxy-2,5,8,8a-tetrahydro-1H-indolizin-3-one
CID 10606954
1-Cyclohex-2-en-1-yl-5-(hydroxymethyl)pyrrolidin-2-one
CID 14443719
(5S)-5-(1-hydroxybut-3-enyl)-1-prop-2-enylpyrrolidin-2-one
CID 59052757

Frequently Asked Questions

What is the IUPAC name of (9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The IUPAC name of (9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one (CID 59052758) is (9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one.
What is the SMILES notation for (9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The canonical SMILES for (9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one is O=C1CC[C@H]2C(O)CC=CCN12.
What is the InChIKey of (9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
The InChIKey is QSRUVMQRRPARGM-JAMMHHFISA-N. The full InChI is InChI=1S/C9H13NO2/c11-8-3-1-2-6-10-7(8)4-5-9(10)12/h1-2,7-8,11H,3-6H2/t7-,8?/m0/s1.
What are the key properties of (9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one?
(9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one has a molecular weight of 167.21 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-9-hydroxy-1,2,5,8,9,9a-hexahydropyrrolo[1,2-a]azepin-3-one is sourced from PubChem (CID 59052758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).