2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine

C11H16N2 — CID 142805065

IUPAC2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine
SMILESCC1=CN=CC2=C(C1)CN(C)CC2
InChIInChI=1S/C11H16N2/c1-9-5-11-8-13(2)4-3-10(11)7-12-6-9/h6-7H,3-5,8H2,1-2H3
InChIKeyMGZXCKROJOJWCV-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.00
Rot. Bonds

About 2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine

2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine (PubChem CID 142805065) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine.

Molecular Properties

Compound Name2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine
PubChem CID142805065
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine
SMILESCC1=CN=CC2=C(C1)CN(C)CC2
InChIInChI=1S/C11H16N2/c1-9-5-11-8-13(2)4-3-10(11)7-12-6-9/h6-7H,3-5,8H2,1-2H3
InChIKeyMGZXCKROJOJWCV-UHFFFAOYSA-N
XLogP2.00
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine?
The IUPAC name of 2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine (CID 142805065) is 2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine.
What is the SMILES notation for 2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine?
The canonical SMILES for 2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine is CC1=CN=CC2=C(C1)CN(C)CC2.
What is the InChIKey of 2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine?
The InChIKey is MGZXCKROJOJWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-9-5-11-8-13(2)4-3-10(11)7-12-6-9/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine?
2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine has a molecular weight of 176.26 g/mol, XLogP of 2.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-1,3,4,9-tetrahydropyrido[4,3-c]azepine is sourced from PubChem (CID 142805065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).