3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine

C12H15N3 — CID 167065102

IUPAC3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine
SMILESC=CC(C)C1C=NN2C=CCC=NC2=C1
InChIInChI=1S/C12H15N3/c1-3-10(2)11-8-12-13-6-4-5-7-15(12)14-9-11/h3,5-11H,1,4H2,2H3
InChIKeyJYHMALUEESKVGS-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.56
Rot. Bonds2

About 3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine

3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine (PubChem CID 167065102) has the molecular formula C12H15N3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine.

Molecular Properties

Compound Name3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine
PubChem CID167065102
Molecular FormulaC12H15N3
Molecular Weight201.27 g/mol
Exact Mass201.13
IUPAC Name3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine
SMILESC=CC(C)C1C=NN2C=CCC=NC2=C1
InChIInChI=1S/C12H15N3/c1-3-10(2)11-8-12-13-6-4-5-7-15(12)14-9-11/h3,5-11H,1,4H2,2H3
InChIKeyJYHMALUEESKVGS-UHFFFAOYSA-N
XLogP2.56
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine?
The IUPAC name of 3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine (CID 167065102) is 3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine.
What is the SMILES notation for 3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine?
The canonical SMILES for 3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine is C=CC(C)C1C=NN2C=CCC=NC2=C1.
What is the InChIKey of 3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine?
The InChIKey is JYHMALUEESKVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3/c1-3-10(2)11-8-12-13-6-4-5-7-15(12)14-9-11/h3,5-11H,1,4H2,2H3.
What are the key properties of 3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine?
3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine has a molecular weight of 201.27 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-en-2-yl-3,7-dihydropyridazino[1,6-a][1,3]diazepine is sourced from PubChem (CID 167065102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).