4-amino-2-bromo-5-nitrobenzonitrile

C7H4BrN3O2 — CID 121229215

IUPAC4-amino-2-bromo-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(N)cc1Br
InChIInChI=1S/C7H4BrN3O2/c8-5-2-6(10)7(11(12)13)1-4(5)3-9/h1-2H,10H2
InChIKeyGMCUASJXHHJEMI-UHFFFAOYSA-N
MW242.03 g/mol
LogP1.81
Rot. Bonds1

About 4-amino-2-bromo-5-nitrobenzonitrile

4-amino-2-bromo-5-nitrobenzonitrile (PubChem CID 121229215) has the molecular formula C7H4BrN3O2 and a molecular weight of 242.03 g/mol. Its IUPAC name is 4-amino-2-bromo-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-amino-2-bromo-5-nitrobenzonitrile
PubChem CID121229215
Molecular FormulaC7H4BrN3O2
Molecular Weight242.03 g/mol
Exact Mass240.95
IUPAC Name4-amino-2-bromo-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])c(N)cc1Br
InChIInChI=1S/C7H4BrN3O2/c8-5-2-6(10)7(11(12)13)1-4(5)3-9/h1-2H,10H2
InChIKeyGMCUASJXHHJEMI-UHFFFAOYSA-N
XLogP1.81
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.03
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-methylsulfanyl-5-nitrobenzonitrile
CID 140869633
2-bromo-5-hydroxy-4-nitrobenzonitrile
CID 131260237
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
2-amino-4-bromo-6-nitrobenzonitrile
CID 171014490
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
4-amino-2-bromo-5-chlorobenzonitrile
CID 166522473
3-amino-4-nitrobenzonitrile
CID 11491982
4-amino-3-nitrobenzonitrile
CID 595901
4-amino-3-nitronaphthalene-1-carbonitrile
CID 14678709
methyl 2-(5-amino-2-cyano-4-nitrophenyl)acetate
CID 171013547
2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
CID 86662399
2-(aminomethyl)-5-bromo-4-nitrobenzonitrile
CID 171014839

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-5-nitrobenzonitrile?
The IUPAC name of 4-amino-2-bromo-5-nitrobenzonitrile (CID 121229215) is 4-amino-2-bromo-5-nitrobenzonitrile.
What is the SMILES notation for 4-amino-2-bromo-5-nitrobenzonitrile?
The canonical SMILES for 4-amino-2-bromo-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])c(N)cc1Br.
What is the InChIKey of 4-amino-2-bromo-5-nitrobenzonitrile?
The InChIKey is GMCUASJXHHJEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrN3O2/c8-5-2-6(10)7(11(12)13)1-4(5)3-9/h1-2H,10H2.
What are the key properties of 4-amino-2-bromo-5-nitrobenzonitrile?
4-amino-2-bromo-5-nitrobenzonitrile has a molecular weight of 242.03 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-5-nitrobenzonitrile is sourced from PubChem (CID 121229215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).