N-methyl-1,5-dihydro-1,3-diazepin-2-imine

C6H9N3 — CID 142135147

IUPACN-methyl-1,5-dihydro-1,3-diazepin-2-imine
SMILESC/N=C1\N=CCC=CN1
InChIInChI=1S/C6H9N3/c1-7-6-8-4-2-3-5-9-6/h2,4-5H,3H2,1H3,(H,7,8)
InChIKeyZZAPGVWMRKYXSV-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.55
Rot. Bonds

About N-methyl-1,5-dihydro-1,3-diazepin-2-imine

N-methyl-1,5-dihydro-1,3-diazepin-2-imine (PubChem CID 142135147) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is N-methyl-1,5-dihydro-1,3-diazepin-2-imine.

Molecular Properties

Compound NameN-methyl-1,5-dihydro-1,3-diazepin-2-imine
PubChem CID142135147
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC NameN-methyl-1,5-dihydro-1,3-diazepin-2-imine
SMILESC/N=C1\N=CCC=CN1
InChIInChI=1S/C6H9N3/c1-7-6-8-4-2-3-5-9-6/h2,4-5H,3H2,1H3,(H,7,8)
InChIKeyZZAPGVWMRKYXSV-UHFFFAOYSA-N
XLogP0.55
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-methyl-1,5-dihydro-1,3-diazepin-2-imine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-1,5-dihydro-1,3-diazepin-2-imine?
The IUPAC name of N-methyl-1,5-dihydro-1,3-diazepin-2-imine (CID 142135147) is N-methyl-1,5-dihydro-1,3-diazepin-2-imine.
What is the SMILES notation for N-methyl-1,5-dihydro-1,3-diazepin-2-imine?
The canonical SMILES for N-methyl-1,5-dihydro-1,3-diazepin-2-imine is C/N=C1\N=CCC=CN1.
What is the InChIKey of N-methyl-1,5-dihydro-1,3-diazepin-2-imine?
The InChIKey is ZZAPGVWMRKYXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-7-6-8-4-2-3-5-9-6/h2,4-5H,3H2,1H3,(H,7,8).
What are the key properties of N-methyl-1,5-dihydro-1,3-diazepin-2-imine?
N-methyl-1,5-dihydro-1,3-diazepin-2-imine has a molecular weight of 123.16 g/mol, XLogP of 0.55, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1,5-dihydro-1,3-diazepin-2-imine is sourced from PubChem (CID 142135147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).