4H-diazepine;ethane

C7H12N2 — CID 143378948

IUPAC4H-diazepine;ethane
SMILESC1=CCC=NN=C1.CC
InChIInChI=1S/C5H6N2.C2H6/c1-2-4-6-7-5-3-1;1-2/h1-2,4-5H,3H2;1-2H3
InChIKeyLETAEHQTOZZLDZ-UHFFFAOYSA-N
MW124.19 g/mol
LogP2.03
Rot. Bonds

About 4H-diazepine;ethane

4H-diazepine;ethane (PubChem CID 143378948) has the molecular formula C7H12N2 and a molecular weight of 124.19 g/mol. Its IUPAC name is 4H-diazepine;ethane.

Molecular Properties

Compound Name4H-diazepine;ethane
PubChem CID143378948
Molecular FormulaC7H12N2
Molecular Weight124.19 g/mol
Exact Mass124.10
IUPAC Name4H-diazepine;ethane
SMILESC1=CCC=NN=C1.CC
InChIInChI=1S/C5H6N2.C2H6/c1-2-4-6-7-5-3-1;1-2/h1-2,4-5H,3H2;1-2H3
InChIKeyLETAEHQTOZZLDZ-UHFFFAOYSA-N
XLogP2.03
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.19
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4H-diazepine;ethane?
The IUPAC name of 4H-diazepine;ethane (CID 143378948) is 4H-diazepine;ethane.
What is the SMILES notation for 4H-diazepine;ethane?
The canonical SMILES for 4H-diazepine;ethane is C1=CCC=NN=C1.CC.
What is the InChIKey of 4H-diazepine;ethane?
The InChIKey is LETAEHQTOZZLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2.C2H6/c1-2-4-6-7-5-3-1;1-2/h1-2,4-5H,3H2;1-2H3.
What are the key properties of 4H-diazepine;ethane?
4H-diazepine;ethane has a molecular weight of 124.19 g/mol, XLogP of 2.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-diazepine;ethane is sourced from PubChem (CID 143378948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).