3H-azepine-6,7-dicarbonitrile

C8H5N3 — CID 91010476

IUPAC3H-azepine-6,7-dicarbonitrile
SMILESN#CC1=C(C#N)N=CCC=C1
InChIInChI=1S/C8H5N3/c9-5-7-3-1-2-4-11-8(7)6-10/h1,3-4H,2H2
InChIKeyBFSAQWHISUCOEX-UHFFFAOYSA-N
MW143.15 g/mol
LogP1.32
Rot. Bonds

About 3H-azepine-6,7-dicarbonitrile

3H-azepine-6,7-dicarbonitrile (PubChem CID 91010476) has the molecular formula C8H5N3 and a molecular weight of 143.15 g/mol. Its IUPAC name is 3H-azepine-6,7-dicarbonitrile.

Molecular Properties

Compound Name3H-azepine-6,7-dicarbonitrile
PubChem CID91010476
Molecular FormulaC8H5N3
Molecular Weight143.15 g/mol
Exact Mass143.05
IUPAC Name3H-azepine-6,7-dicarbonitrile
SMILESN#CC1=C(C#N)N=CCC=C1
InChIInChI=1S/C8H5N3/c9-5-7-3-1-2-4-11-8(7)6-10/h1,3-4H,2H2
InChIKeyBFSAQWHISUCOEX-UHFFFAOYSA-N
XLogP1.32
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.15
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3H-azepine-6-carbonitrile
CID 57204186
2-(Ethylideneamino)cyclopenta-1,4-diene-1-carbonitrile
CID 59083003
2-(1,4-Benzodiazepin-2-ylidene)acetonitrile
CID 70546941
(2Z)-2-(1,4-benzodiazepin-2-ylidene)acetonitrile
CID 70614081
3H-azepine-5-carbonitrile
CID 90836948
6-methyl-3H-azepine-3-carbonitrile
CID 137427573
6,7-dimethyl-3H-azepine
CID 141793868
6,6-Dimethylazepine-2-carbonitrile
CID 142042444
7-ethyl-6-methyl-3H-azepine
CID 145520094
2-(Azepin-3-ylidene)acetonitrile
CID 151536637
7-methyl-3H-azepine-3-carbonitrile
CID 155236706
(Z)-4-(ethylideneamino)-5-methyl-2-methylidenehex-3-enenitrile
CID 169905447

Frequently Asked Questions

What is the IUPAC name of 3H-azepine-6,7-dicarbonitrile?
The IUPAC name of 3H-azepine-6,7-dicarbonitrile (CID 91010476) is 3H-azepine-6,7-dicarbonitrile.
What is the SMILES notation for 3H-azepine-6,7-dicarbonitrile?
The canonical SMILES for 3H-azepine-6,7-dicarbonitrile is N#CC1=C(C#N)N=CCC=C1.
What is the InChIKey of 3H-azepine-6,7-dicarbonitrile?
The InChIKey is BFSAQWHISUCOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3/c9-5-7-3-1-2-4-11-8(7)6-10/h1,3-4H,2H2.
What are the key properties of 3H-azepine-6,7-dicarbonitrile?
3H-azepine-6,7-dicarbonitrile has a molecular weight of 143.15 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-azepine-6,7-dicarbonitrile is sourced from PubChem (CID 91010476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).