3-amino-5-bromo-2-hydroxybenzonitrile

C7H5BrN2O — CID 58597163

IUPAC3-amino-5-bromo-2-hydroxybenzonitrile
SMILESN#Cc1cc(Br)cc(N)c1O
InChIInChI=1S/C7H5BrN2O/c8-5-1-4(3-9)7(11)6(10)2-5/h1-2,11H,10H2
InChIKeyACSSMNVQNSSHKN-UHFFFAOYSA-N
MW213.03 g/mol
LogP1.61
Rot. Bonds

About 3-amino-5-bromo-2-hydroxybenzonitrile

3-amino-5-bromo-2-hydroxybenzonitrile (PubChem CID 58597163) has the molecular formula C7H5BrN2O and a molecular weight of 213.03 g/mol. Its IUPAC name is 3-amino-5-bromo-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-amino-5-bromo-2-hydroxybenzonitrile
PubChem CID58597163
Molecular FormulaC7H5BrN2O
Molecular Weight213.03 g/mol
Exact Mass211.96
IUPAC Name3-amino-5-bromo-2-hydroxybenzonitrile
SMILESN#Cc1cc(Br)cc(N)c1O
InChIInChI=1S/C7H5BrN2O/c8-5-1-4(3-9)7(11)6(10)2-5/h1-2,11H,10H2
InChIKeyACSSMNVQNSSHKN-UHFFFAOYSA-N
XLogP1.61
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.03
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-2-hydroxy-5-methylbenzonitrile
CID 171018045
2-amino-4,6-dibromophenol;hydrochloride
CID 3063405
5-amino-4-bromo-2-hydroxybenzonitrile
CID 131543727
3,5-diamino-4-hydroxybenzonitrile
CID 121474242
azane;4-bromo-2-hydroxybenzonitrile
CID 135147435
3-bromo-5-fluoro-2-hydroxybenzonitrile
CID 23148942
(2-amino-5-bromo-3-cyanophenyl) hydrogen sulfate
CID 10685091
3-amino-5-bromo-2-(3-cyanophenyl)benzonitrile
CID 69072765
2-amino-4-bromo-6-nitrobenzonitrile
CID 171014490
2-aminobenzonitrile;2-amino-5-bromobenzonitrile
CID 159268277
2-amino-5-bromo-3-methoxybenzonitrile
CID 10846901
2-azido-5-bromo-3-iodobenzonitrile
CID 169324873

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-2-hydroxybenzonitrile?
The IUPAC name of 3-amino-5-bromo-2-hydroxybenzonitrile (CID 58597163) is 3-amino-5-bromo-2-hydroxybenzonitrile.
What is the SMILES notation for 3-amino-5-bromo-2-hydroxybenzonitrile?
The canonical SMILES for 3-amino-5-bromo-2-hydroxybenzonitrile is N#Cc1cc(Br)cc(N)c1O.
What is the InChIKey of 3-amino-5-bromo-2-hydroxybenzonitrile?
The InChIKey is ACSSMNVQNSSHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2O/c8-5-1-4(3-9)7(11)6(10)2-5/h1-2,11H,10H2.
What are the key properties of 3-amino-5-bromo-2-hydroxybenzonitrile?
3-amino-5-bromo-2-hydroxybenzonitrile has a molecular weight of 213.03 g/mol, XLogP of 1.61, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-2-hydroxybenzonitrile is sourced from PubChem (CID 58597163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).