2,3,4,7-tetrahydro-1H-1,3-diazepine

C5H10N2 — CID 18616876

IUPAC2,3,4,7-tetrahydro-1H-1,3-diazepine
SMILESC1=CCNCNC1
InChIInChI=1S/C5H10N2/c1-2-4-7-5-6-3-1/h1-2,6-7H,3-5H2
InChIKeyBOWTXYNJJUZRLU-UHFFFAOYSA-N
MW98.15 g/mol
LogP-0.31
Rot. Bonds

About 2,3,4,7-tetrahydro-1H-1,3-diazepine

2,3,4,7-tetrahydro-1H-1,3-diazepine (PubChem CID 18616876) has the molecular formula C5H10N2 and a molecular weight of 98.15 g/mol. Its IUPAC name is 2,3,4,7-tetrahydro-1H-1,3-diazepine.

Molecular Properties

Compound Name2,3,4,7-tetrahydro-1H-1,3-diazepine
PubChem CID18616876
Molecular FormulaC5H10N2
Molecular Weight98.15 g/mol
Exact Mass98.08
IUPAC Name2,3,4,7-tetrahydro-1H-1,3-diazepine
SMILESC1=CCNCNC1
InChIInChI=1S/C5H10N2/c1-2-4-7-5-6-3-1/h1-2,6-7H,3-5H2
InChIKeyBOWTXYNJJUZRLU-UHFFFAOYSA-N
XLogP-0.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.15
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,7-tetrahydro-1H-1,3-diazepine?
The IUPAC name of 2,3,4,7-tetrahydro-1H-1,3-diazepine (CID 18616876) is 2,3,4,7-tetrahydro-1H-1,3-diazepine.
What is the SMILES notation for 2,3,4,7-tetrahydro-1H-1,3-diazepine?
The canonical SMILES for 2,3,4,7-tetrahydro-1H-1,3-diazepine is C1=CCNCNC1.
What is the InChIKey of 2,3,4,7-tetrahydro-1H-1,3-diazepine?
The InChIKey is BOWTXYNJJUZRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2/c1-2-4-7-5-6-3-1/h1-2,6-7H,3-5H2.
What are the key properties of 2,3,4,7-tetrahydro-1H-1,3-diazepine?
2,3,4,7-tetrahydro-1H-1,3-diazepine has a molecular weight of 98.15 g/mol, XLogP of -0.31, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7-tetrahydro-1H-1,3-diazepine is sourced from PubChem (CID 18616876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).