5-methyl-4H-azepine-2-carbonitrile

C8H8N2 — CID 146875642

IUPAC5-methyl-4H-azepine-2-carbonitrile
SMILESCC1=CC=NC(C#N)=CC1
InChIInChI=1S/C8H8N2/c1-7-2-3-8(6-9)10-5-4-7/h3-5H,2H2,1H3
InChIKeySQHCODLKSAGWEC-UHFFFAOYSA-N
MW132.17 g/mol
LogP1.81
Rot. Bonds

About 5-methyl-4H-azepine-2-carbonitrile

5-methyl-4H-azepine-2-carbonitrile (PubChem CID 146875642) has the molecular formula C8H8N2 and a molecular weight of 132.17 g/mol. Its IUPAC name is 5-methyl-4H-azepine-2-carbonitrile.

Molecular Properties

Compound Name5-methyl-4H-azepine-2-carbonitrile
PubChem CID146875642
Molecular FormulaC8H8N2
Molecular Weight132.17 g/mol
Exact Mass132.07
IUPAC Name5-methyl-4H-azepine-2-carbonitrile
SMILESCC1=CC=NC(C#N)=CC1
InChIInChI=1S/C8H8N2/c1-7-2-3-8(6-9)10-5-4-7/h3-5H,2H2,1H3
InChIKeySQHCODLKSAGWEC-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

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2-[[(Z)-4-methylpent-2-enylidene]amino]prop-2-enenitrile
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(2,5-dimethyl-4H-azepin-6-yl)-ethyldiazene
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5-propan-2-yl-2H-1,4-diazepine
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2,6-Dimethyl-4,5-dihydroazocine
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3-ethyl-2-methyl-4H-azepine
CID 123257340
7-Ethyl-4,5-dihydroazocine-2-carbonitrile
CID 123680264
2-ethyl-5-methyl-4H-azepine
CID 123740263
6-bromo-5-ethyl-4H-azepine-2-carbonitrile
CID 123859954
2,5,6-trimethyl-4H-azepine
CID 123861610
3,6-diethyl-4H-azepine-2-carbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4H-azepine-2-carbonitrile?
The IUPAC name of 5-methyl-4H-azepine-2-carbonitrile (CID 146875642) is 5-methyl-4H-azepine-2-carbonitrile.
What is the SMILES notation for 5-methyl-4H-azepine-2-carbonitrile?
The canonical SMILES for 5-methyl-4H-azepine-2-carbonitrile is CC1=CC=NC(C#N)=CC1.
What is the InChIKey of 5-methyl-4H-azepine-2-carbonitrile?
The InChIKey is SQHCODLKSAGWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2/c1-7-2-3-8(6-9)10-5-4-7/h3-5H,2H2,1H3.
What are the key properties of 5-methyl-4H-azepine-2-carbonitrile?
5-methyl-4H-azepine-2-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 5-methyl-4H-azepine-2-carbonitrile is sourced from PubChem (CID 146875642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).