7-methyl-4H-azepine-3-carbonitrile

C8H8N2 — CID 143838550

IUPAC7-methyl-4H-azepine-3-carbonitrile
SMILESCC1=NC=C(C#N)CC=C1
InChIInChI=1S/C8H8N2/c1-7-3-2-4-8(5-9)6-10-7/h2-3,6H,4H2,1H3
InChIKeyASDURWHDUGFSCL-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.81
Rot. Bonds

About 7-methyl-4H-azepine-3-carbonitrile

7-methyl-4H-azepine-3-carbonitrile (PubChem CID 143838550) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is 7-methyl-4H-azepine-3-carbonitrile.

Molecular Properties

Compound Name7-methyl-4H-azepine-3-carbonitrile
PubChem CID143838550
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Name7-methyl-4H-azepine-3-carbonitrile
SMILESCC1=NC=C(C#N)CC=C1
InChIInChI=1S/C8H8N2/c1-7-3-2-4-8(5-9)6-10-7/h2-3,6H,4H2,1H3
InChIKeyASDURWHDUGFSCL-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

3-Fluoro-7-methyliminocyclohepta-1,5-diene-1-carbonitrile
CID 123939725
3,7-dimethyl-4H-azepine
CID 89117434
4H-cyclohepta[b]pyridine-3-carbonitrile
CID 90043265
5,7-dimethyl-4H-azepine
CID 91011411
(E)-3-[[(E)-pent-3-en-2-ylidene]amino]prop-2-enenitrile
CID 118528035
2-methyl-3H-azepine-5-carbonitrile
CID 123166786
2,3-dimethyl-4H-azepine-7-carbonitrile
CID 123297703
(Z)-2-methylidene-3-methyliminohex-4-enenitrile
CID 123452029
(2E)-2-methyl-4-methyliminohexa-2,5-dienenitrile
CID 123676535
5-Methyl-3-methylimino-2-propan-2-ylidenehex-4-enenitrile
CID 123764276
2-(2-hepta-2,4-dien-3-yl-3H-azepin-6-yl)acetonitrile
CID 123782891
(2E)-2-ethylidene-5-methyl-3-methyliminohex-4-enenitrile
CID 123919888

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4H-azepine-3-carbonitrile?
The IUPAC name of 7-methyl-4H-azepine-3-carbonitrile (CID 143838550) is 7-methyl-4H-azepine-3-carbonitrile.
What is the SMILES notation for 7-methyl-4H-azepine-3-carbonitrile?
The canonical SMILES for 7-methyl-4H-azepine-3-carbonitrile is CC1=NC=C(C#N)CC=C1.
What is the InChIKey of 7-methyl-4H-azepine-3-carbonitrile?
The InChIKey is ASDURWHDUGFSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2/c1-7-3-2-4-8(5-9)6-10-7/h2-3,6H,4H2,1H3.
What are the key properties of 7-methyl-4H-azepine-3-carbonitrile?
7-methyl-4H-azepine-3-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 7-methyl-4H-azepine-3-carbonitrile is sourced from PubChem (CID 143838550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).