7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one

C9H14N2O — CID 90872573

IUPAC7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one
SMILESC=C1CCC2NCC(=O)NC2C1
InChIInChI=1S/C9H14N2O/c1-6-2-3-7-8(4-6)11-9(12)5-10-7/h7-8,10H,1-5H2,(H,11,12)
InChIKeyCSMZEVRSZSWKBB-UHFFFAOYSA-N
MW166.22 g/mol
LogP0.18
Rot. Bonds

About 7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one

7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one (PubChem CID 90872573) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one
PubChem CID90872573
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one
SMILESC=C1CCC2NCC(=O)NC2C1
InChIInChI=1S/C9H14N2O/c1-6-2-3-7-8(4-6)11-9(12)5-10-7/h7-8,10H,1-5H2,(H,11,12)
InChIKeyCSMZEVRSZSWKBB-UHFFFAOYSA-N
XLogP0.18
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one with MolForge

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Related Compounds

(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-one
CID 91119100
Octahydroquinoxalin-2(1H)-one
CID 13925159
(4aR,8aR)-octahydroquinoxalin-2(1H)-one
CID 13925160
(4aS,8aS)-octahydroquinoxalin-2(1H)-one
CID 21796269
4-(4-Methylidenecyclohexyl)piperazin-2-one
CID 58902675
(4aS,8aR)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 70437577
3,3-Bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 70437578
(4aS,8aS)-3,3-bis(prop-2-enyl)-1,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 70437862
(+/-)-cis-Decahydroquinoxalin-2-one
CID 86592553
3,5,6,7,8-Pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one
CID 88516885
4-methyl-7-methylidene-3,4a,5,6,8,8a-hexahydro-1H-quinoxalin-2-one
CID 90956905
1-methyl-7-methylidene-4,4a,5,6,8,8a-hexahydro-3H-quinoxalin-2-one
CID 91117291

Frequently Asked Questions

What is the IUPAC name of 7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of 7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one (CID 90872573) is 7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for 7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for 7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one is C=C1CCC2NCC(=O)NC2C1.
What is the InChIKey of 7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one?
The InChIKey is CSMZEVRSZSWKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6-2-3-7-8(4-6)11-9(12)5-10-7/h7-8,10H,1-5H2,(H,11,12).
What are the key properties of 7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one?
7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one has a molecular weight of 166.22 g/mol, XLogP of 0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-1,3,4,4a,5,6,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 90872573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).