2-bromo-5-hydroxy-4-nitrobenzonitrile

C7H3BrN2O3 — CID 131260237

IUPAC2-bromo-5-hydroxy-4-nitrobenzonitrile
SMILESN#Cc1cc(O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H3BrN2O3/c8-5-2-6(10(12)13)7(11)1-4(5)3-9/h1-2,11H
InChIKeyJOYHGFZEDOAQCQ-UHFFFAOYSA-N
MW243.02 g/mol
LogP1.93
Rot. Bonds1

About 2-bromo-5-hydroxy-4-nitrobenzonitrile

2-bromo-5-hydroxy-4-nitrobenzonitrile (PubChem CID 131260237) has the molecular formula C7H3BrN2O3 and a molecular weight of 243.02 g/mol. Its IUPAC name is 2-bromo-5-hydroxy-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-bromo-5-hydroxy-4-nitrobenzonitrile
PubChem CID131260237
Molecular FormulaC7H3BrN2O3
Molecular Weight243.02 g/mol
Exact Mass241.93
IUPAC Name2-bromo-5-hydroxy-4-nitrobenzonitrile
SMILESN#Cc1cc(O)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H3BrN2O3/c8-5-2-6(10(12)13)7(11)1-4(5)3-9/h1-2,11H
InChIKeyJOYHGFZEDOAQCQ-UHFFFAOYSA-N
XLogP1.93
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.02
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihydroxy-5-nitrobenzonitrile
CID 112719946
4,5-dibromo-2-nitrobenzonitrile
CID 165358777
4-amino-2-bromo-5-nitrobenzonitrile
CID 121229215
2,4-dibromo-5-hydroxybenzonitrile
CID 131338627
4-bromo-5-cyano-2-nitrobenzenesulfonyl chloride
CID 118811260
methyl 4-bromo-5-cyano-2-nitrobenzoate
CID 131568230
5-bromo-4-methyl-2-nitrophenol
CID 82184524
4-bromo-2-nitro-5-(trifluoromethyl)phenol
CID 86727299
2-bromo-5-fluoro-4-nitrophenol
CID 66598465
1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone
CID 131585352
2-bromo-4,6-dinitrobenzene-1,3-diol
CID 18958398
5-bromo-2-nitropyridine-4-carbonitrile
CID 130822879

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-hydroxy-4-nitrobenzonitrile?
The IUPAC name of 2-bromo-5-hydroxy-4-nitrobenzonitrile (CID 131260237) is 2-bromo-5-hydroxy-4-nitrobenzonitrile.
What is the SMILES notation for 2-bromo-5-hydroxy-4-nitrobenzonitrile?
The canonical SMILES for 2-bromo-5-hydroxy-4-nitrobenzonitrile is N#Cc1cc(O)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-5-hydroxy-4-nitrobenzonitrile?
The InChIKey is JOYHGFZEDOAQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrN2O3/c8-5-2-6(10(12)13)7(11)1-4(5)3-9/h1-2,11H.
What are the key properties of 2-bromo-5-hydroxy-4-nitrobenzonitrile?
2-bromo-5-hydroxy-4-nitrobenzonitrile has a molecular weight of 243.02 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-hydroxy-4-nitrobenzonitrile is sourced from PubChem (CID 131260237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).