4-amino-2-(4-bromobut-1-enyl)benzonitrile

C11H11BrN2 — CID 170497406

IUPAC4-amino-2-(4-bromobut-1-enyl)benzonitrile
SMILESN#Cc1ccc(N)cc1C=CCCBr
InChIInChI=1S/C11H11BrN2/c12-6-2-1-3-9-7-11(14)5-4-10(9)8-13/h1,3-5,7H,2,6,14H2
InChIKeyDCQNTUBKKSWHCO-UHFFFAOYSA-N
MW251.13 g/mol
LogP2.94
Rot. Bonds3

About 4-amino-2-(4-bromobut-1-enyl)benzonitrile

4-amino-2-(4-bromobut-1-enyl)benzonitrile (PubChem CID 170497406) has the molecular formula C11H11BrN2 and a molecular weight of 251.13 g/mol. Its IUPAC name is 4-amino-2-(4-bromobut-1-enyl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-(4-bromobut-1-enyl)benzonitrile
PubChem CID170497406
Molecular FormulaC11H11BrN2
Molecular Weight251.13 g/mol
Exact Mass250.01
IUPAC Name4-amino-2-(4-bromobut-1-enyl)benzonitrile
SMILESN#Cc1ccc(N)cc1C=CCCBr
InChIInChI=1S/C11H11BrN2/c12-6-2-1-3-9-7-11(14)5-4-10(9)8-13/h1,3-5,7H,2,6,14H2
InChIKeyDCQNTUBKKSWHCO-UHFFFAOYSA-N
XLogP2.94
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-amino-2-(4-bromobut-1-enyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-(4-aminobut-1-enyl)benzonitrile
CID 170486906
4-amino-2-(4-oxobut-1-enyl)benzonitrile
CID 170481821
S-[3-(5-amino-2-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457165
4-amino-2-(3-bromopropyl)benzonitrile
CID 131010342
3-(5-amino-2-cyanophenyl)prop-2-enamide
CID 169481742
4-chloro-2-(4-sulfanylbut-1-enyl)benzonitrile
CID 170478332
2-(4-aminobut-1-enyl)-4-methylbenzonitrile
CID 170486986
4-(4-bromobut-1-enyl)-2-methoxybenzonitrile
CID 170497897
2-(4-bromobut-1-enyl)-5-fluoroaniline
CID 170497144
2-(4-azidobut-1-enyl)-4-chlorobenzonitrile
CID 170485285
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
4-(4-bromobut-1-enyl)pyrimidin-2-amine
CID 170496985

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-bromobut-1-enyl)benzonitrile?
The IUPAC name of 4-amino-2-(4-bromobut-1-enyl)benzonitrile (CID 170497406) is 4-amino-2-(4-bromobut-1-enyl)benzonitrile.
What is the SMILES notation for 4-amino-2-(4-bromobut-1-enyl)benzonitrile?
The canonical SMILES for 4-amino-2-(4-bromobut-1-enyl)benzonitrile is N#Cc1ccc(N)cc1C=CCCBr.
What is the InChIKey of 4-amino-2-(4-bromobut-1-enyl)benzonitrile?
The InChIKey is DCQNTUBKKSWHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2/c12-6-2-1-3-9-7-11(14)5-4-10(9)8-13/h1,3-5,7H,2,6,14H2.
What are the key properties of 4-amino-2-(4-bromobut-1-enyl)benzonitrile?
4-amino-2-(4-bromobut-1-enyl)benzonitrile has a molecular weight of 251.13 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-bromobut-1-enyl)benzonitrile is sourced from PubChem (CID 170497406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).