ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine

C12H22N2O — CID 144812688

IUPACethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCC.Cc1nc2c(o1)C(C)(C)CCNC2
InChIInChI=1S/C10H16N2O.C2H6/c1-7-12-8-6-11-5-4-10(2,3)9(8)13-7;1-2/h11H,4-6H2,1-3H3;1-2H3
InChIKeyZUJZUMFCGVFEEF-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.78
Rot. Bonds

About ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine

ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine (PubChem CID 144812688) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine.

Molecular Properties

Compound Nameethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine
PubChem CID144812688
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Nameethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine
SMILESCC.Cc1nc2c(o1)C(C)(C)CCNC2
InChIInChI=1S/C10H16N2O.C2H6/c1-7-12-8-6-11-5-4-10(2,3)9(8)13-7;1-2/h11H,4-6H2,1-3H3;1-2H3
InChIKeyZUJZUMFCGVFEEF-UHFFFAOYSA-N
XLogP2.78
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepin-4-one
CID 10725722
2-(difluoromethyl)-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine
CID 130943811
5,6,7,8-Tetrahydro-2,7,7-trimethyl-4H-oxazolo[4,5-c]azepin-4-one
CID 10655430
2,7,7-trimethyl-6,8-dihydro-5H-[1,3]oxazolo[4,5-c]azepine-4-thione
CID 10656085
2-Methyl-5,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine-4-thione
CID 10726118
2-(2,5-dimethyl-1,3-oxazol-4-yl)-N-propan-2-ylpropan-2-amine
CID 58519611
5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-c]azepine
CID 66705959
2,4-Dimethyl-5-piperidin-4-yl-1,3-oxazole
CID 82408853
2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine
CID 82651590
2-propan-2-yl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine
CID 84657569
2-tert-butyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[5,4-c]azepine
CID 84665660
2-methyl-5,6,7,8-tetrahydro-4H-[1,3]oxazolo[4,5-d]azepine;hydrochloride
CID 89599408

Frequently Asked Questions

What is the IUPAC name of ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The IUPAC name of ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine (CID 144812688) is ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine.
What is the SMILES notation for ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The canonical SMILES for ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine is CC.Cc1nc2c(o1)C(C)(C)CCNC2.
What is the InChIKey of ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
The InChIKey is ZUJZUMFCGVFEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O.C2H6/c1-7-12-8-6-11-5-4-10(2,3)9(8)13-7;1-2/h11H,4-6H2,1-3H3;1-2H3.
What are the key properties of ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine?
ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine has a molecular weight of 210.32 g/mol, XLogP of 2.78, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2,8,8-trimethyl-4,5,6,7-tetrahydro-[1,3]oxazolo[4,5-c]azepine is sourced from PubChem (CID 144812688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).