4-(1-methylimidazol-4-yl)but-3-ynenitrile

C8H7N3 — CID 170475830

IUPAC4-(1-methylimidazol-4-yl)but-3-ynenitrile
SMILESCn1cnc(C#CCC#N)c1
InChIInChI=1S/C8H7N3/c1-11-6-8(10-7-11)4-2-3-5-9/h6-7H,3H2,1H3
InChIKeyCUUJJUSWUHNDIB-UHFFFAOYSA-N
MW145.16 g/mol
LogP0.69
Rot. Bonds

About 4-(1-methylimidazol-4-yl)but-3-ynenitrile

4-(1-methylimidazol-4-yl)but-3-ynenitrile (PubChem CID 170475830) has the molecular formula C8H7N3 and a molecular weight of 145.16 g/mol. Its IUPAC name is 4-(1-methylimidazol-4-yl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(1-methylimidazol-4-yl)but-3-ynenitrile
PubChem CID170475830
Molecular FormulaC8H7N3
Molecular Weight145.16 g/mol
Exact Mass145.06
IUPAC Name4-(1-methylimidazol-4-yl)but-3-ynenitrile
SMILESCn1cnc(C#CCC#N)c1
InChIInChI=1S/C8H7N3/c1-11-6-8(10-7-11)4-2-3-5-9/h6-7H,3H2,1H3
InChIKeyCUUJJUSWUHNDIB-UHFFFAOYSA-N
XLogP0.69
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylimidazol-4-yl)but-3-ynenitrile?
The IUPAC name of 4-(1-methylimidazol-4-yl)but-3-ynenitrile (CID 170475830) is 4-(1-methylimidazol-4-yl)but-3-ynenitrile.
What is the SMILES notation for 4-(1-methylimidazol-4-yl)but-3-ynenitrile?
The canonical SMILES for 4-(1-methylimidazol-4-yl)but-3-ynenitrile is Cn1cnc(C#CCC#N)c1.
What is the InChIKey of 4-(1-methylimidazol-4-yl)but-3-ynenitrile?
The InChIKey is CUUJJUSWUHNDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3/c1-11-6-8(10-7-11)4-2-3-5-9/h6-7H,3H2,1H3.
What are the key properties of 4-(1-methylimidazol-4-yl)but-3-ynenitrile?
4-(1-methylimidazol-4-yl)but-3-ynenitrile has a molecular weight of 145.16 g/mol, XLogP of 0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylimidazol-4-yl)but-3-ynenitrile is sourced from PubChem (CID 170475830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).