3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one

C13H14N2O — CID 88516885

IUPAC3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one
SMILESC=C1NC2C(=C)C(=C)C(=C)C(=C)C2NC1=O
InChIInChI=1S/C13H14N2O/c1-6-7(2)9(4)12-11(8(6)3)14-10(5)13(16)15-12/h11-12,14H,1-5H2,(H,15,16)
InChIKeyXYSWEELMMQQCQQ-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.20
Rot. Bonds

About 3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one

3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one (PubChem CID 88516885) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one.

Molecular Properties

Compound Name3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one
PubChem CID88516885
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one
SMILESC=C1NC2C(=C)C(=C)C(=C)C(=C)C2NC1=O
InChIInChI=1S/C13H14N2O/c1-6-7(2)9(4)12-11(8(6)3)14-10(5)13(16)15-12/h11-12,14H,1-5H2,(H,15,16)
InChIKeyXYSWEELMMQQCQQ-UHFFFAOYSA-N
XLogP1.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one?
The IUPAC name of 3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one (CID 88516885) is 3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one.
What is the SMILES notation for 3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one?
The canonical SMILES for 3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one is C=C1NC2C(=C)C(=C)C(=C)C(=C)C2NC1=O.
What is the InChIKey of 3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one?
The InChIKey is XYSWEELMMQQCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-6-7(2)9(4)12-11(8(6)3)14-10(5)13(16)15-12/h11-12,14H,1-5H2,(H,15,16).
What are the key properties of 3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one?
3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one has a molecular weight of 214.27 g/mol, XLogP of 1.20, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,7,8-pentamethylidene-1,4,4a,8a-tetrahydroquinoxalin-2-one is sourced from PubChem (CID 88516885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).