4,4,5-trimethylazepine-2,7-dicarbonitrile

C11H11N3 — CID 174258982

IUPAC4,4,5-trimethylazepine-2,7-dicarbonitrile
SMILESCC1=CC(C#N)=NC(C#N)=CC1(C)C
InChIInChI=1S/C11H11N3/c1-8-4-9(6-12)14-10(7-13)5-11(8,2)3/h4-5H,1-3H3
InChIKeyVRKNVIMOAULNME-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.34
Rot. Bonds

About 4,4,5-trimethylazepine-2,7-dicarbonitrile

4,4,5-trimethylazepine-2,7-dicarbonitrile (PubChem CID 174258982) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 4,4,5-trimethylazepine-2,7-dicarbonitrile.

Molecular Properties

Compound Name4,4,5-trimethylazepine-2,7-dicarbonitrile
PubChem CID174258982
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name4,4,5-trimethylazepine-2,7-dicarbonitrile
SMILESCC1=CC(C#N)=NC(C#N)=CC1(C)C
InChIInChI=1S/C11H11N3/c1-8-4-9(6-12)14-10(7-13)5-11(8,2)3/h4-5H,1-3H3
InChIKeyVRKNVIMOAULNME-UHFFFAOYSA-N
XLogP2.34
TPSA59.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethylazepine-2,7-dicarbonitrile?
The IUPAC name of 4,4,5-trimethylazepine-2,7-dicarbonitrile (CID 174258982) is 4,4,5-trimethylazepine-2,7-dicarbonitrile.
What is the SMILES notation for 4,4,5-trimethylazepine-2,7-dicarbonitrile?
The canonical SMILES for 4,4,5-trimethylazepine-2,7-dicarbonitrile is CC1=CC(C#N)=NC(C#N)=CC1(C)C.
What is the InChIKey of 4,4,5-trimethylazepine-2,7-dicarbonitrile?
The InChIKey is VRKNVIMOAULNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-8-4-9(6-12)14-10(7-13)5-11(8,2)3/h4-5H,1-3H3.
What are the key properties of 4,4,5-trimethylazepine-2,7-dicarbonitrile?
4,4,5-trimethylazepine-2,7-dicarbonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylazepine-2,7-dicarbonitrile is sourced from PubChem (CID 174258982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).