4-(2-bromo-4-pyridinyl)but-3-enenitrile

C9H7BrN2 — CID 170800715

IUPAC4-(2-bromo-4-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1ccnc(Br)c1
InChIInChI=1S/C9H7BrN2/c10-9-7-8(4-6-12-9)3-1-2-5-11/h1,3-4,6-7H,2H2
InChIKeyNSDAZKDUSLAYFE-UHFFFAOYSA-N
MW223.07 g/mol
LogP2.77
Rot. Bonds2

About 4-(2-bromo-4-pyridinyl)but-3-enenitrile

4-(2-bromo-4-pyridinyl)but-3-enenitrile (PubChem CID 170800715) has the molecular formula C9H7BrN2 and a molecular weight of 223.07 g/mol. Its IUPAC name is 4-(2-bromo-4-pyridinyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(2-bromo-4-pyridinyl)but-3-enenitrile
PubChem CID170800715
Molecular FormulaC9H7BrN2
Molecular Weight223.07 g/mol
Exact Mass221.98
IUPAC Name4-(2-bromo-4-pyridinyl)but-3-enenitrile
SMILESN#CCC=Cc1ccnc(Br)c1
InChIInChI=1S/C9H7BrN2/c10-9-7-8(4-6-12-9)3-1-2-5-11/h1,3-4,6-7H,2H2
InChIKeyNSDAZKDUSLAYFE-UHFFFAOYSA-N
XLogP2.77
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-pyridinyl)but-3-enenitrile?
The IUPAC name of 4-(2-bromo-4-pyridinyl)but-3-enenitrile (CID 170800715) is 4-(2-bromo-4-pyridinyl)but-3-enenitrile.
What is the SMILES notation for 4-(2-bromo-4-pyridinyl)but-3-enenitrile?
The canonical SMILES for 4-(2-bromo-4-pyridinyl)but-3-enenitrile is N#CCC=Cc1ccnc(Br)c1.
What is the InChIKey of 4-(2-bromo-4-pyridinyl)but-3-enenitrile?
The InChIKey is NSDAZKDUSLAYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2/c10-9-7-8(4-6-12-9)3-1-2-5-11/h1,3-4,6-7H,2H2.
What are the key properties of 4-(2-bromo-4-pyridinyl)but-3-enenitrile?
4-(2-bromo-4-pyridinyl)but-3-enenitrile has a molecular weight of 223.07 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-pyridinyl)but-3-enenitrile is sourced from PubChem (CID 170800715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).