2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine

C11H16N2 — CID 167084005

IUPAC2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine
SMILESCC1CC=NC2=CC=CCC2(C)N1
InChIInChI=1S/C11H16N2/c1-9-6-8-12-10-5-3-4-7-11(10,2)13-9/h3-5,8-9,13H,6-7H2,1-2H3
InChIKeyFCCLICVHJDCKHD-UHFFFAOYSA-N
MW176.26 g/mol
LogP2.04
Rot. Bonds

About 2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine

2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine (PubChem CID 167084005) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine
PubChem CID167084005
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine
SMILESCC1CC=NC2=CC=CCC2(C)N1
InChIInChI=1S/C11H16N2/c1-9-6-8-12-10-5-3-4-7-11(10,2)13-9/h3-5,8-9,13H,6-7H2,1-2H3
InChIKeyFCCLICVHJDCKHD-UHFFFAOYSA-N
XLogP2.04
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine (CID 167084005) is 2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine is CC1CC=NC2=CC=CCC2(C)N1.
What is the InChIKey of 2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine?
The InChIKey is FCCLICVHJDCKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-9-6-8-12-10-5-3-4-7-11(10,2)13-9/h3-5,8-9,13H,6-7H2,1-2H3.
What are the key properties of 2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine?
2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine has a molecular weight of 176.26 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9a-dimethyl-1,2,3,9-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 167084005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).