1-prop-2-enyl-1,4-diazepane

C8H16N2 — CID 22921984

IUPAC1-prop-2-enyl-1,4-diazepane
SMILESC=CCN1CCCNCC1
InChIInChI=1S/C8H16N2/c1-2-6-10-7-3-4-9-5-8-10/h2,9H,1,3-8H2
InChIKeyCXDJAFGJFWDOHN-UHFFFAOYSA-N
MW140.23 g/mol
LogP0.47
Rot. Bonds2

About 1-prop-2-enyl-1,4-diazepane

1-prop-2-enyl-1,4-diazepane (PubChem CID 22921984) has the molecular formula C8H16N2 and a molecular weight of 140.23 g/mol. Its IUPAC name is 1-prop-2-enyl-1,4-diazepane.

Molecular Properties

Compound Name1-prop-2-enyl-1,4-diazepane
PubChem CID22921984
Molecular FormulaC8H16N2
Molecular Weight140.23 g/mol
Exact Mass140.13
IUPAC Name1-prop-2-enyl-1,4-diazepane
SMILESC=CCN1CCCNCC1
InChIInChI=1S/C8H16N2/c1-2-6-10-7-3-4-9-5-8-10/h2,9H,1,3-8H2
InChIKeyCXDJAFGJFWDOHN-UHFFFAOYSA-N
XLogP0.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 50.47
H-Bond Donors ≤ 51
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 1-prop-2-enyl-1,4-diazepane?
The IUPAC name of 1-prop-2-enyl-1,4-diazepane (CID 22921984) is 1-prop-2-enyl-1,4-diazepane.
What is the SMILES notation for 1-prop-2-enyl-1,4-diazepane?
The canonical SMILES for 1-prop-2-enyl-1,4-diazepane is C=CCN1CCCNCC1.
What is the InChIKey of 1-prop-2-enyl-1,4-diazepane?
The InChIKey is CXDJAFGJFWDOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2/c1-2-6-10-7-3-4-9-5-8-10/h2,9H,1,3-8H2.
What are the key properties of 1-prop-2-enyl-1,4-diazepane?
1-prop-2-enyl-1,4-diazepane has a molecular weight of 140.23 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-1,4-diazepane is sourced from PubChem (CID 22921984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).