2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile

C9H12N2 — CID 123918081

IUPAC2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile
SMILESCC1=NC(C)CCC=C1C#N
InChIInChI=1S/C9H12N2/c1-7-4-3-5-9(6-10)8(2)11-7/h5,7H,3-4H2,1-2H3
InChIKeyUUAFYNQJJKMHGI-UHFFFAOYSA-N
MW148.21 g/mol
LogP2.08
Rot. Bonds

About 2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile

2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile (PubChem CID 123918081) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile.

Molecular Properties

Compound Name2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile
PubChem CID123918081
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile
SMILESCC1=NC(C)CCC=C1C#N
InChIInChI=1S/C9H12N2/c1-7-4-3-5-9(6-10)8(2)11-7/h5,7H,3-4H2,1-2H3
InChIKeyUUAFYNQJJKMHGI-UHFFFAOYSA-N
XLogP2.08
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-2-(C,N-dimethylcarbonimidoyl)hept-2-enenitrile
CID 123328094
2,6-Dimethyl-2,3-dihydropyridine-3,5-dicarbonitrile
CID 123442377
(Z)-2-methylidene-3-methyliminohex-4-enenitrile
CID 123452029
5-Methyl-3-methylimino-2-propan-2-ylidenehex-4-enenitrile
CID 123764276
(2E)-2-ethylidene-5-methyl-3-methyliminohex-4-enenitrile
CID 123919888
3,6-Dimethyl-2,3-dihydropyridine-5-carbonitrile
CID 137427570
2-(4-Methyl-2,3-dihydropyridin-6-yl)acetonitrile
CID 141907098
(E)-2-(C,N-dimethylcarbonimidoyl)but-2-enenitrile;ethane
CID 142380159
2,4-Dimethyl-2,3-dihydropyridine-6-carbonitrile
CID 143620826
(E)-4-butan-2-ylimino-2-methylhept-2-enenitrile
CID 168186345

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile?
The IUPAC name of 2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile (CID 123918081) is 2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile.
What is the SMILES notation for 2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile?
The canonical SMILES for 2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile is CC1=NC(C)CCC=C1C#N.
What is the InChIKey of 2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile?
The InChIKey is UUAFYNQJJKMHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c1-7-4-3-5-9(6-10)8(2)11-7/h5,7H,3-4H2,1-2H3.
What are the key properties of 2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile?
2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile has a molecular weight of 148.21 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3,4-dihydro-2H-azepine-6-carbonitrile is sourced from PubChem (CID 123918081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).