5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine

C11H17NO — CID 146293789

IUPAC5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine
SMILESC=C1CCCC2=C1C(C)CCNO2
InChIInChI=1S/C11H17NO/c1-8-4-3-5-10-11(8)9(2)6-7-12-13-10/h9,12H,1,3-7H2,2H3
InChIKeyGKADZEDLCVUUQX-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.54
Rot. Bonds

About 5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine

5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine (PubChem CID 146293789) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine.

Molecular Properties

Compound Name5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine
PubChem CID146293789
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine
SMILESC=C1CCCC2=C1C(C)CCNO2
InChIInChI=1S/C11H17NO/c1-8-4-3-5-10-11(8)9(2)6-7-12-13-10/h9,12H,1,3-7H2,2H3
InChIKeyGKADZEDLCVUUQX-UHFFFAOYSA-N
XLogP2.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 20744103
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CID 20800914
2-methyl-17-methylidene-oxacycloheptadecane
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(4S)-4-methyl-4,6,7,8-tetrahydro-3H-chromene-2,5-dione
CID 125477096
6-methyl-4,5,6,7,8,9-hexahydro-3H-1-benzoxepin-2-one
CID 102393877
2,3,4a,5,6,7,8,8a-octahydro-1H-cyclopenta[b][1,4]benzodioxine
CID 58183452
3-methylidene-oxacyclotetradecan-2-one
CID 14815029
3-methylideneazocan-2-one
CID 53387964
2-methyl-7-methylideneoxepane
CID 70423571
2,3-dimethylidenecyclohexan-1-ol;ethane
CID 142053624
2-methyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 12641304

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine?
The IUPAC name of 5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine (CID 146293789) is 5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine.
What is the SMILES notation for 5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine?
The canonical SMILES for 5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine is C=C1CCCC2=C1C(C)CCNO2.
What is the InChIKey of 5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine?
The InChIKey is GKADZEDLCVUUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-8-4-3-5-10-11(8)9(2)6-7-12-13-10/h9,12H,1,3-7H2,2H3.
What are the key properties of 5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine?
5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine has a molecular weight of 179.26 g/mol, XLogP of 2.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-methylidene-3,4,5,7,8,9-hexahydro-2H-1,2-benzoxazepine is sourced from PubChem (CID 146293789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).