6,6-dimethylazepine-2-carbonitrile

C9H10N2 — CID 142042444

IUPAC6,6-dimethylazepine-2-carbonitrile
SMILESCC1(C)C=CC=C(C#N)N=C1
InChIInChI=1S/C9H10N2/c1-9(2)5-3-4-8(6-10)11-7-9/h3-5,7H,1-2H3
InChIKeyJTHOZYJHRIWTMD-UHFFFAOYSA-N
MW146.19 g/mol
LogP2.06
Rot. Bonds

About 6,6-dimethylazepine-2-carbonitrile

6,6-dimethylazepine-2-carbonitrile (PubChem CID 142042444) has the molecular formula C9H10N2 and a molecular weight of 146.19 g/mol. Its IUPAC name is 6,6-dimethylazepine-2-carbonitrile.

Molecular Properties

Compound Name6,6-dimethylazepine-2-carbonitrile
PubChem CID142042444
Molecular FormulaC9H10N2
Molecular Weight146.19 g/mol
Exact Mass146.08
IUPAC Name6,6-dimethylazepine-2-carbonitrile
SMILESCC1(C)C=CC=C(C#N)N=C1
InChIInChI=1S/C9H10N2/c1-9(2)5-3-4-8(6-10)11-7-9/h3-5,7H,1-2H3
InChIKeyJTHOZYJHRIWTMD-UHFFFAOYSA-N
XLogP2.06
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Dimethylazepine
CID 69925035
3,3,7-Trimethylazepine
CID 90884929
7-ethyl-3H-azepine
CID 90892795
3,7-dimethyl-3H-azepine
CID 90898993
3H-azepine-6,7-dicarbonitrile
CID 91010476
7-Ethyl-3,3-dimethylazepine
CID 91365454
4-methyl-4H-azepine-2-carbonitrile
CID 126663352
3-methyl-3-[(E)-prop-1-enyl]azepine
CID 139493659
3,3,6,7-Tetramethylazepine
CID 141793866
ethane;7-methyl-3H-azepine
CID 141809430
3-Ethenyl-3-methylazepine
CID 141871912
(5Z,6E)-6-ethylidene-5-prop-2-enylidenepyridine-3-carbonitrile
CID 142030701

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethylazepine-2-carbonitrile?
The IUPAC name of 6,6-dimethylazepine-2-carbonitrile (CID 142042444) is 6,6-dimethylazepine-2-carbonitrile.
What is the SMILES notation for 6,6-dimethylazepine-2-carbonitrile?
The canonical SMILES for 6,6-dimethylazepine-2-carbonitrile is CC1(C)C=CC=C(C#N)N=C1.
What is the InChIKey of 6,6-dimethylazepine-2-carbonitrile?
The InChIKey is JTHOZYJHRIWTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2/c1-9(2)5-3-4-8(6-10)11-7-9/h3-5,7H,1-2H3.
What are the key properties of 6,6-dimethylazepine-2-carbonitrile?
6,6-dimethylazepine-2-carbonitrile has a molecular weight of 146.19 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethylazepine-2-carbonitrile is sourced from PubChem (CID 142042444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).