(4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one

C10H16N2O — CID 66800391

IUPAC(4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one
SMILESCC1(C)N[C@H]2CCCC=C2NC1=O
InChIInChI=1S/C10H16N2O/c1-10(2)9(13)11-7-5-3-4-6-8(7)12-10/h5,8,12H,3-4,6H2,1-2H3,(H,11,13)/t8-/m0/s1
InChIKeyROUCLAUUYRCLLB-QMMMGPOBSA-N
MW180.25 g/mol
LogP0.92
Rot. Bonds

About (4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one

(4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one (PubChem CID 66800391) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one
PubChem CID66800391
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one
SMILESCC1(C)N[C@H]2CCCC=C2NC1=O
InChIInChI=1S/C10H16N2O/c1-10(2)9(13)11-7-5-3-4-6-8(7)12-10/h5,8,12H,3-4,6H2,1-2H3,(H,11,13)/t8-/m0/s1
InChIKeyROUCLAUUYRCLLB-QMMMGPOBSA-N
XLogP0.92
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one?
The IUPAC name of (4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one (CID 66800391) is (4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one.
What is the SMILES notation for (4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one?
The canonical SMILES for (4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one is CC1(C)N[C@H]2CCCC=C2NC1=O.
What is the InChIKey of (4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one?
The InChIKey is ROUCLAUUYRCLLB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O/c1-10(2)9(13)11-7-5-3-4-6-8(7)12-10/h5,8,12H,3-4,6H2,1-2H3,(H,11,13)/t8-/m0/s1.
What are the key properties of (4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one?
(4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one has a molecular weight of 180.25 g/mol, XLogP of 0.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-3,3-dimethyl-1,4,4a,5,6,7-hexahydroquinoxalin-2-one is sourced from PubChem (CID 66800391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).