2-ethenyl-1H-1,3-diazepine

C7H8N2 — CID 56992451

IUPAC2-ethenyl-1H-1,3-diazepine
SMILESC=CC1=NC=CC=CN1
InChIInChI=1S/C7H8N2/c1-2-7-8-5-3-4-6-9-7/h2-6H,1H2,(H,8,9)
InChIKeyHEXGGZRPPMZPRH-UHFFFAOYSA-N
MW120.15 g/mol
LogP1.20
Rot. Bonds1

About 2-ethenyl-1H-1,3-diazepine

2-ethenyl-1H-1,3-diazepine (PubChem CID 56992451) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 2-ethenyl-1H-1,3-diazepine.

Molecular Properties

Compound Name2-ethenyl-1H-1,3-diazepine
PubChem CID56992451
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name2-ethenyl-1H-1,3-diazepine
SMILESC=CC1=NC=CC=CN1
InChIInChI=1S/C7H8N2/c1-2-7-8-5-3-4-6-9-7/h2-6H,1H2,(H,8,9)
InChIKeyHEXGGZRPPMZPRH-UHFFFAOYSA-N
XLogP1.20
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1H-1,3-diazepine?
The IUPAC name of 2-ethenyl-1H-1,3-diazepine (CID 56992451) is 2-ethenyl-1H-1,3-diazepine.
What is the SMILES notation for 2-ethenyl-1H-1,3-diazepine?
The canonical SMILES for 2-ethenyl-1H-1,3-diazepine is C=CC1=NC=CC=CN1.
What is the InChIKey of 2-ethenyl-1H-1,3-diazepine?
The InChIKey is HEXGGZRPPMZPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2/c1-2-7-8-5-3-4-6-9-7/h2-6H,1H2,(H,8,9).
What are the key properties of 2-ethenyl-1H-1,3-diazepine?
2-ethenyl-1H-1,3-diazepine has a molecular weight of 120.15 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1H-1,3-diazepine is sourced from PubChem (CID 56992451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).