2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile

C9H11N3 — CID 123536555

IUPAC2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile
SMILESC=C1C=C(C#N)NC(C)=NC1C
InChIInChI=1S/C9H11N3/c1-6-4-9(5-10)12-8(3)11-7(6)2/h4,7H,1H2,2-3H3,(H,11,12)
InChIKeyHKAFAKURFCCGIY-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.36
Rot. Bonds

About 2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile

2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile (PubChem CID 123536555) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile.

Molecular Properties

Compound Name2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile
PubChem CID123536555
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile
SMILESC=C1C=C(C#N)NC(C)=NC1C
InChIInChI=1S/C9H11N3/c1-6-4-9(5-10)12-8(3)11-7(6)2/h4,7H,1H2,2-3H3,(H,11,12)
InChIKeyHKAFAKURFCCGIY-UHFFFAOYSA-N
XLogP1.36
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-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

4-ethyl-2-methyl-6-[(1Z)-penta-1,3-dienyl]-1,4-dihydropyrimidine
CID 123186985
8-Methyl-7,9-diazabicyclo[4.3.1]deca-1(10),2,4,7-tetraene
CID 123430510
2,6-Dimethyl-9-methylidene-1,4-dihydro-1,3-diazonine
CID 123595612
(Z)-N'-methyl-4-methylidene-N-prop-1-en-2-ylhex-2-enimidamide
CID 132125351
6-But-2-en-2-yl-2-methyl-1,4-dihydropyrimidine
CID 59890255
5,6-Di(ethylidene)-2-methyl-1,4-dihydropyrimidine
CID 59890258
(4Z,6Z)-2,5-dimethyl-8-methylidene-1H-1,3-diazocine
CID 172357663

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile?
The IUPAC name of 2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile (CID 123536555) is 2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile.
What is the SMILES notation for 2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile?
The canonical SMILES for 2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile is C=C1C=C(C#N)NC(C)=NC1C.
What is the InChIKey of 2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile?
The InChIKey is HKAFAKURFCCGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-6-4-9(5-10)12-8(3)11-7(6)2/h4,7H,1H2,2-3H3,(H,11,12).
What are the key properties of 2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile?
2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile has a molecular weight of 161.21 g/mol, XLogP of 1.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-methylidene-1,4-dihydro-1,3-diazepine-7-carbonitrile is sourced from PubChem (CID 123536555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).