5-methylidene-1,4-diazepane

C6H12N2 — CID 54324460

IUPAC5-methylidene-1,4-diazepane
SMILESC=C1CCNCCN1
InChIInChI=1S/C6H12N2/c1-6-2-3-7-4-5-8-6/h7-8H,1-5H2
InChIKeyUBTRBPUGMPXFSM-UHFFFAOYSA-N
MW112.18 g/mol
LogP0.08
Rot. Bonds

About 5-methylidene-1,4-diazepane

5-methylidene-1,4-diazepane (PubChem CID 54324460) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 5-methylidene-1,4-diazepane.

Molecular Properties

Compound Name5-methylidene-1,4-diazepane
PubChem CID54324460
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name5-methylidene-1,4-diazepane
SMILESC=C1CCNCCN1
InChIInChI=1S/C6H12N2/c1-6-2-3-7-4-5-8-6/h7-8H,1-5H2
InChIKeyUBTRBPUGMPXFSM-UHFFFAOYSA-N
XLogP0.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1,4-diazepane?
The IUPAC name of 5-methylidene-1,4-diazepane (CID 54324460) is 5-methylidene-1,4-diazepane.
What is the SMILES notation for 5-methylidene-1,4-diazepane?
The canonical SMILES for 5-methylidene-1,4-diazepane is C=C1CCNCCN1.
What is the InChIKey of 5-methylidene-1,4-diazepane?
The InChIKey is UBTRBPUGMPXFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-6-2-3-7-4-5-8-6/h7-8H,1-5H2.
What are the key properties of 5-methylidene-1,4-diazepane?
5-methylidene-1,4-diazepane has a molecular weight of 112.18 g/mol, XLogP of 0.08, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1,4-diazepane is sourced from PubChem (CID 54324460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).