7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine

C12H17NO — CID 126700013

IUPAC7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine
SMILESCc1cc(C)c2c(c1)OCCCCN2
InChIInChI=1S/C12H17NO/c1-9-7-10(2)12-11(8-9)14-6-4-3-5-13-12/h7-8,13H,3-6H2,1-2H3
InChIKeyCENNKPVJOGNGEH-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.89
Rot. Bonds

About 7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine

7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine (PubChem CID 126700013) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine.

Molecular Properties

Compound Name7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine
PubChem CID126700013
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine
SMILESCc1cc(C)c2c(c1)OCCCCN2
InChIInChI=1S/C12H17NO/c1-9-7-10(2)12-11(8-9)14-6-4-3-5-13-12/h7-8,13H,3-6H2,1-2H3
InChIKeyCENNKPVJOGNGEH-UHFFFAOYSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine?
The IUPAC name of 7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine (CID 126700013) is 7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine.
What is the SMILES notation for 7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine?
The canonical SMILES for 7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine is Cc1cc(C)c2c(c1)OCCCCN2.
What is the InChIKey of 7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine?
The InChIKey is CENNKPVJOGNGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-9-7-10(2)12-11(8-9)14-6-4-3-5-13-12/h7-8,13H,3-6H2,1-2H3.
What are the key properties of 7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine?
7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine has a molecular weight of 191.27 g/mol, XLogP of 2.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-3,4,5,6-tetrahydro-2H-1,6-benzoxazocine is sourced from PubChem (CID 126700013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).