2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile

C7H3BrFN3O2 — CID 86662399

IUPAC2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
SMILESN#Cc1c(N)c([N+](=O)[O-])cc(Br)c1F
InChIInChI=1S/C7H3BrFN3O2/c8-4-1-5(12(13)14)7(11)3(2-10)6(4)9/h1H,11H2
InChIKeyMNSQIEAAUXBWSB-UHFFFAOYSA-N
MW260.02 g/mol
LogP1.95
Rot. Bonds1

About 2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile

2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile (PubChem CID 86662399) has the molecular formula C7H3BrFN3O2 and a molecular weight of 260.02 g/mol. Its IUPAC name is 2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile.

Molecular Properties

Compound Name2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
PubChem CID86662399
Molecular FormulaC7H3BrFN3O2
Molecular Weight260.02 g/mol
Exact Mass258.94
IUPAC Name2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile
SMILESN#Cc1c(N)c([N+](=O)[O-])cc(Br)c1F
InChIInChI=1S/C7H3BrFN3O2/c8-4-1-5(12(13)14)7(11)3(2-10)6(4)9/h1H,11H2
InChIKeyMNSQIEAAUXBWSB-UHFFFAOYSA-N
XLogP1.95
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.02
LogP ≤ 51.95
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

2-amino-4-bromo-6-nitrobenzonitrile
CID 171014490
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
2,4-difluoro-6-nitrobenzonitrile
CID 119017167
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
2-bromo-5-fluoro-4-nitroaniline
CID 57488513
3-bromo-2,5-difluoro-6-nitroaniline
CID 142620682
2-fluoro-4-methyl-6-nitrobenzonitrile
CID 130981867
2-bromo-5-hydroxy-4-nitrobenzonitrile
CID 131260237
N-(2,4-dibromo-3-fluoro-6-nitrophenyl)formamide
CID 168651769
6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
2-amino-3-hydroxy-6-nitrobenzonitrile
CID 171018562
2-bromo-4-(fluoromethyl)-6-nitroaniline;difluoromethane
CID 134067311

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile?
The IUPAC name of 2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile (CID 86662399) is 2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile.
What is the SMILES notation for 2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile?
The canonical SMILES for 2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile is N#Cc1c(N)c([N+](=O)[O-])cc(Br)c1F.
What is the InChIKey of 2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile?
The InChIKey is MNSQIEAAUXBWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrFN3O2/c8-4-1-5(12(13)14)7(11)3(2-10)6(4)9/h1H,11H2.
What are the key properties of 2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile?
2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile has a molecular weight of 260.02 g/mol, XLogP of 1.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-6-fluoro-3-nitrobenzonitrile is sourced from PubChem (CID 86662399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).