(2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate

C7H5BrN2O4S — CID 10685091

IUPAC(2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate
SMILESN#Cc1cc(Br)cc(OS(=O)(=O)O)c1N
InChIInChI=1S/C7H5BrN2O4S/c8-5-1-4(3-9)7(10)6(2-5)14-15(11,12)13/h1-2H,10H2,(H,11,12,13)
InChIKeyNJWYCLXJPPOIDE-UHFFFAOYSA-N
MW293.10 g/mol
LogP1.08
Rot. Bonds2

About (2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate

(2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate (PubChem CID 10685091) has the molecular formula C7H5BrN2O4S and a molecular weight of 293.10 g/mol. Its IUPAC name is (2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate.

Molecular Properties

Compound Name(2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate
PubChem CID10685091
Molecular FormulaC7H5BrN2O4S
Molecular Weight293.10 g/mol
Exact Mass291.92
IUPAC Name(2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate
SMILESN#Cc1cc(Br)cc(OS(=O)(=O)O)c1N
InChIInChI=1S/C7H5BrN2O4S/c8-5-1-4(3-9)7(10)6(2-5)14-15(11,12)13/h1-2H,10H2,(H,11,12,13)
InChIKeyNJWYCLXJPPOIDE-UHFFFAOYSA-N
XLogP1.08
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-bromo-3-methoxybenzonitrile
CID 10846901
3-amino-5-bromo-2-hydroxybenzonitrile
CID 58597163
4-bromo-2-(4-bromo-2-cyanophenoxy)benzoic acid
CID 114895237
2-amino-5-bromo-3-(2-pyridin-2-ylethoxy)benzonitrile
CID 58540785
4-bromo-2-(5-bromo-2-cyanophenoxy)benzoic acid
CID 114907004
ethyl 5-bromo-3-cyano-2-formylbenzoate
CID 121227749
2-amino-5-bromo-3-hydroxybenzenesulfonic acid
CID 71375241
methyl 5-bromo-2-chloro-3-cyanobenzoate
CID 130748892
2-(4-amino-3-bromo-5-cyanophenyl)ethyl methanesulfonate
CID 146309058
4-bromo-2-cyano-1-(sulfamoylamino)benzene
CID 67402187
(4-bromo-2-cyanophenyl)urea
CID 82708837
3-acetyl-5-bromo-2-ethoxybenzonitrile
CID 171001173

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate?
The IUPAC name of (2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate (CID 10685091) is (2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate.
What is the SMILES notation for (2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate?
The canonical SMILES for (2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate is N#Cc1cc(Br)cc(OS(=O)(=O)O)c1N.
What is the InChIKey of (2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate?
The InChIKey is NJWYCLXJPPOIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O4S/c8-5-1-4(3-9)7(10)6(2-5)14-15(11,12)13/h1-2H,10H2,(H,11,12,13).
What are the key properties of (2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate?
(2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate has a molecular weight of 293.10 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate is sourced from PubChem (CID 10685091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).