1-methyl-4H-diazepin-1-ium-3-carbonitrile

C7H8N3+ — CID 123948121

IUPAC1-methyl-4H-diazepin-1-ium-3-carbonitrile
SMILESC[N+]1=CC=CCC(C#N)=N1
InChIInChI=1S/C7H8N3/c1-10-5-3-2-4-7(6-8)9-10/h2-3,5H,4H2,1H3/q+1
InChIKeyZNUVMXAKWSSQCB-UHFFFAOYSA-N
MW134.16 g/mol
LogP0.54
Rot. Bonds

About 1-methyl-4H-diazepin-1-ium-3-carbonitrile

1-methyl-4H-diazepin-1-ium-3-carbonitrile (PubChem CID 123948121) has the molecular formula C7H8N3+ and a molecular weight of 134.16 g/mol. Its IUPAC name is 1-methyl-4H-diazepin-1-ium-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-4H-diazepin-1-ium-3-carbonitrile
PubChem CID123948121
Molecular FormulaC7H8N3+
Molecular Weight134.16 g/mol
Exact Mass134.07
IUPAC Name1-methyl-4H-diazepin-1-ium-3-carbonitrile
SMILESC[N+]1=CC=CCC(C#N)=N1
InChIInChI=1S/C7H8N3/c1-10-5-3-2-4-7(6-8)9-10/h2-3,5H,4H2,1H3/q+1
InChIKeyZNUVMXAKWSSQCB-UHFFFAOYSA-N
XLogP0.54
TPSA39.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-4H-diazepin-1-ium-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1-Cyanobut-2-enylideneamino)-methyl-methylideneazanium
CID 91806915

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4H-diazepin-1-ium-3-carbonitrile?
The IUPAC name of 1-methyl-4H-diazepin-1-ium-3-carbonitrile (CID 123948121) is 1-methyl-4H-diazepin-1-ium-3-carbonitrile.
What is the SMILES notation for 1-methyl-4H-diazepin-1-ium-3-carbonitrile?
The canonical SMILES for 1-methyl-4H-diazepin-1-ium-3-carbonitrile is C[N+]1=CC=CCC(C#N)=N1.
What is the InChIKey of 1-methyl-4H-diazepin-1-ium-3-carbonitrile?
The InChIKey is ZNUVMXAKWSSQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N3/c1-10-5-3-2-4-7(6-8)9-10/h2-3,5H,4H2,1H3/q+1.
What are the key properties of 1-methyl-4H-diazepin-1-ium-3-carbonitrile?
1-methyl-4H-diazepin-1-ium-3-carbonitrile has a molecular weight of 134.16 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4H-diazepin-1-ium-3-carbonitrile is sourced from PubChem (CID 123948121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).