3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine

C12H17NO — CID 138480657

IUPAC3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine
SMILESCN1COC2=C(C=CC(C)(C)C=C2)C1
InChIInChI=1S/C12H17NO/c1-12(2)6-4-10-8-13(3)9-14-11(10)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyYXUKVNJPWMAUEK-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.31
Rot. Bonds

About 3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine

3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine (PubChem CID 138480657) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine.

Molecular Properties

Compound Name3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine
PubChem CID138480657
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine
SMILESCN1COC2=C(C=CC(C)(C)C=C2)C1
InChIInChI=1S/C12H17NO/c1-12(2)6-4-10-8-13(3)9-14-11(10)5-7-12/h4-7H,8-9H2,1-3H3
InChIKeyYXUKVNJPWMAUEK-UHFFFAOYSA-N
XLogP2.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine?
The IUPAC name of 3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine (CID 138480657) is 3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine.
What is the SMILES notation for 3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine?
The canonical SMILES for 3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine is CN1COC2=C(C=CC(C)(C)C=C2)C1.
What is the InChIKey of 3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine?
The InChIKey is YXUKVNJPWMAUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-12(2)6-4-10-8-13(3)9-14-11(10)5-7-12/h4-7H,8-9H2,1-3H3.
What are the key properties of 3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine?
3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine has a molecular weight of 191.27 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-2,4-dihydrocyclohepta[e][1,3]oxazine is sourced from PubChem (CID 138480657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).