5-but-1-enyl-5-methyl-1,4-diazepine

C10H14N2 — CID 123256300

IUPAC5-but-1-enyl-5-methyl-1,4-diazepine
SMILESCCC=CC1(C)C=CN=CC=N1
InChIInChI=1S/C10H14N2/c1-3-4-5-10(2)6-7-11-8-9-12-10/h4-9H,3H2,1-2H3
InChIKeyWBCKKLRDGOKSOB-UHFFFAOYSA-N
MW162.24 g/mol
LogP2.38
Rot. Bonds2

About 5-but-1-enyl-5-methyl-1,4-diazepine

5-but-1-enyl-5-methyl-1,4-diazepine (PubChem CID 123256300) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 5-but-1-enyl-5-methyl-1,4-diazepine.

Molecular Properties

Compound Name5-but-1-enyl-5-methyl-1,4-diazepine
PubChem CID123256300
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name5-but-1-enyl-5-methyl-1,4-diazepine
SMILESCCC=CC1(C)C=CN=CC=N1
InChIInChI=1S/C10H14N2/c1-3-4-5-10(2)6-7-11-8-9-12-10/h4-9H,3H2,1-2H3
InChIKeyWBCKKLRDGOKSOB-UHFFFAOYSA-N
XLogP2.38
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
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 5-but-1-enyl-5-methyl-1,4-diazepine?
The IUPAC name of 5-but-1-enyl-5-methyl-1,4-diazepine (CID 123256300) is 5-but-1-enyl-5-methyl-1,4-diazepine.
What is the SMILES notation for 5-but-1-enyl-5-methyl-1,4-diazepine?
The canonical SMILES for 5-but-1-enyl-5-methyl-1,4-diazepine is CCC=CC1(C)C=CN=CC=N1.
What is the InChIKey of 5-but-1-enyl-5-methyl-1,4-diazepine?
The InChIKey is WBCKKLRDGOKSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-3-4-5-10(2)6-7-11-8-9-12-10/h4-9H,3H2,1-2H3.
What are the key properties of 5-but-1-enyl-5-methyl-1,4-diazepine?
5-but-1-enyl-5-methyl-1,4-diazepine has a molecular weight of 162.24 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-1-enyl-5-methyl-1,4-diazepine is sourced from PubChem (CID 123256300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).