4-(4-amino-3-bromophenyl)but-3-enenitrile

C10H9BrN2 — CID 170800749

IUPAC4-(4-amino-3-bromophenyl)but-3-enenitrile
SMILESN#CCC=Cc1ccc(N)c(Br)c1
InChIInChI=1S/C10H9BrN2/c11-9-7-8(3-1-2-6-12)4-5-10(9)13/h1,3-5,7H,2,13H2
InChIKeyQTZFYKKPRYVUJZ-UHFFFAOYSA-N
MW237.10 g/mol
LogP2.96
Rot. Bonds2

About 4-(4-amino-3-bromophenyl)but-3-enenitrile

4-(4-amino-3-bromophenyl)but-3-enenitrile (PubChem CID 170800749) has the molecular formula C10H9BrN2 and a molecular weight of 237.10 g/mol. Its IUPAC name is 4-(4-amino-3-bromophenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(4-amino-3-bromophenyl)but-3-enenitrile
PubChem CID170800749
Molecular FormulaC10H9BrN2
Molecular Weight237.10 g/mol
Exact Mass235.99
IUPAC Name4-(4-amino-3-bromophenyl)but-3-enenitrile
SMILESN#CCC=Cc1ccc(N)c(Br)c1
InChIInChI=1S/C10H9BrN2/c11-9-7-8(3-1-2-6-12)4-5-10(9)13/h1,3-5,7H,2,13H2
InChIKeyQTZFYKKPRYVUJZ-UHFFFAOYSA-N
XLogP2.96
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-bromophenyl)but-3-enenitrile?
The IUPAC name of 4-(4-amino-3-bromophenyl)but-3-enenitrile (CID 170800749) is 4-(4-amino-3-bromophenyl)but-3-enenitrile.
What is the SMILES notation for 4-(4-amino-3-bromophenyl)but-3-enenitrile?
The canonical SMILES for 4-(4-amino-3-bromophenyl)but-3-enenitrile is N#CCC=Cc1ccc(N)c(Br)c1.
What is the InChIKey of 4-(4-amino-3-bromophenyl)but-3-enenitrile?
The InChIKey is QTZFYKKPRYVUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2/c11-9-7-8(3-1-2-6-12)4-5-10(9)13/h1,3-5,7H,2,13H2.
What are the key properties of 4-(4-amino-3-bromophenyl)but-3-enenitrile?
4-(4-amino-3-bromophenyl)but-3-enenitrile has a molecular weight of 237.10 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-bromophenyl)but-3-enenitrile is sourced from PubChem (CID 170800749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).