2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile

C16H17BrN2 — CID 116983679

IUPAC2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile
SMILESCc1c(Br)c2cc(C(C)(C)C#N)cc3c2n1CCC3
InChIInChI=1S/C16H17BrN2/c1-10-14(17)13-8-12(16(2,3)9-18)7-11-5-4-6-19(10)15(11)13/h7-8H,4-6H2,1-3H3
InChIKeyMBFOVVOQJRVCIP-UHFFFAOYSA-N
MW317.23 g/mol
LogP4.46
Rot. Bonds1

About 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile

2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile (PubChem CID 116983679) has the molecular formula C16H17BrN2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile
PubChem CID116983679
Molecular FormulaC16H17BrN2
Molecular Weight317.23 g/mol
Exact Mass316.06
IUPAC Name2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile
SMILESCc1c(Br)c2cc(C(C)(C)C#N)cc3c2n1CCC3
InChIInChI=1S/C16H17BrN2/c1-10-14(17)13-8-12(16(2,3)9-18)7-11-5-4-6-19(10)15(11)13/h7-8H,4-6H2,1-3H3
InChIKeyMBFOVVOQJRVCIP-UHFFFAOYSA-N
XLogP4.46
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclobutan-1-amine
CID 116983649
1-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983693
2-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-2-methylpropanenitrile
CID 116993440
2-amino-2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)acetic acid
CID 116983687
[3-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)oxetan-3-yl]methanol
CID 116983701
6-bromo-2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 116983494
2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)cyclopropane-1-carboxylic acid
CID 116983663
7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 23346097
(2,3-dimethyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)hydrazine
CID 116983493
2-(2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)acetonitrile
CID 116983839
2,6-dimethyl-3-phenyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 1237752
3-bromo-4-methyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
CID 154882482

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile?
The IUPAC name of 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile (CID 116983679) is 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile.
What is the SMILES notation for 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile?
The canonical SMILES for 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile is Cc1c(Br)c2cc(C(C)(C)C#N)cc3c2n1CCC3.
What is the InChIKey of 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile?
The InChIKey is MBFOVVOQJRVCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2/c1-10-14(17)13-8-12(16(2,3)9-18)7-11-5-4-6-19(10)15(11)13/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile?
2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile has a molecular weight of 317.23 g/mol, XLogP of 4.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-6-yl)-2-methylpropanenitrile is sourced from PubChem (CID 116983679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).