2-methyl-3H-azepine-5-carbonitrile

C8H8N2 — CID 123166786

IUPAC2-methyl-3H-azepine-5-carbonitrile
SMILESCC1=NC=CC(C#N)=CC1
InChIInChI=1S/C8H8N2/c1-7-2-3-8(6-9)4-5-10-7/h3-5H,2H2,1H3
InChIKeyRDIXMZDWSIRQKH-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.81
Rot. Bonds

About 2-methyl-3H-azepine-5-carbonitrile

2-methyl-3H-azepine-5-carbonitrile (PubChem CID 123166786) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is 2-methyl-3H-azepine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-3H-azepine-5-carbonitrile
PubChem CID123166786
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Name2-methyl-3H-azepine-5-carbonitrile
SMILESCC1=NC=CC(C#N)=CC1
InChIInChI=1S/C8H8N2/c1-7-2-3-8(6-9)4-5-10-7/h3-5H,2H2,1H3
InChIKeyRDIXMZDWSIRQKH-UHFFFAOYSA-N
XLogP1.81
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.17
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,5-dimethyl-3H-azepine
CID 11819081
(E)-4-[(1E,3E,5E)-6-fluoro-3-methylocta-1,3,5,7-tetraenyl]iminopent-2-enenitrile
CID 144726168
propane;3H-quinoxalin-3-ide-6-carbonitrile;yttrium
CID 58547547
2,4,5-trimethyl-3H-azepine
CID 60088107
4H-cyclohepta[b]pyridine-3-carbonitrile
CID 90043265
2-ethenyl-6-methyl-3H-azepine
CID 91168034
2,4-dimethyl-3H-azepine
CID 91195972
2,6-dimethyl-3H-azepine
CID 91384569
2,4-Dimethyl-3-prop-1-enyl-1-azacyclohepta-1,3,5,6-tetraene
CID 123514901
4-ethyl-3H-azepine-2-carbonitrile
CID 123561583
2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile
CID 123782891
(4Z)-3-methylidene-N-[(Z)-prop-1-enyl]hepta-4,6-dien-2-imine
CID 124198737

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3H-azepine-5-carbonitrile?
The IUPAC name of 2-methyl-3H-azepine-5-carbonitrile (CID 123166786) is 2-methyl-3H-azepine-5-carbonitrile.
What is the SMILES notation for 2-methyl-3H-azepine-5-carbonitrile?
The canonical SMILES for 2-methyl-3H-azepine-5-carbonitrile is CC1=NC=CC(C#N)=CC1.
What is the InChIKey of 2-methyl-3H-azepine-5-carbonitrile?
The InChIKey is RDIXMZDWSIRQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2/c1-7-2-3-8(6-9)4-5-10-7/h3-5H,2H2,1H3.
What are the key properties of 2-methyl-3H-azepine-5-carbonitrile?
2-methyl-3H-azepine-5-carbonitrile has a molecular weight of 132.17 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3H-azepine-5-carbonitrile is sourced from PubChem (CID 123166786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).