(Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile

C₁₀H₁₇N₃ — CID 66607051

About (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile

(Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile (PubChem CID 66607051) has the molecular formula C₁₀H₁₇N₃ and a molecular weight of 179.27 g/mol. Its IUPAC name is (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile
• PubChem CID: 66607051
• Molecular Formula: C₁₀H₁₇N₃
• Molecular Weight: 179.27 g/mol
• Exact Mass: 179.14
• IUPAC Name: (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile
• SMILES: C/C(=C/C#N)N1CCCN(C)CC1
• InChI: InChI=1S/C10H17N3/c1-10(4-5-11)13-7-3-6-12(2)8-9-13/h4H,3,6-9H2,1-2H3/b10-4-
• InChIKey: MLEWABOKJFCPRO-WMZJFQQLSA-N
• XLogP: 1.05
• TPSA: 30.27 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	179.27
LogP ≤ 5	1.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile?

The IUPAC name of (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile (CID 66607051) is (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile.

What is the SMILES notation for (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile?

The canonical SMILES for (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile is C/C(=C/C#N)N1CCCN(C)CC1.

What is the InChIKey of (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile?

The InChIKey is MLEWABOKJFCPRO-WMZJFQQLSA-N. The full InChI is InChI=1S/C10H17N3/c1-10(4-5-11)13-7-3-6-12(2)8-9-13/h4H,3,6-9H2,1-2H3/b10-4-.

What are the key properties of (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile?

(Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile has a molecular weight of 179.27 g/mol, XLogP of 1.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-methyl-1,4-diazepan-1-yl)but-2-enenitrile is sourced from PubChem (CID 66607051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66607051 — identifiers, structure, computed properties (public domain)

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