4-bromo-2-cyano-6-nitrobenzoic acid

C8H3BrN2O4 — CID 118821970

IUPAC4-bromo-2-cyano-6-nitrobenzoic acid
SMILESN#Cc1cc(Br)cc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C8H3BrN2O4/c9-5-1-4(3-10)7(8(12)13)6(2-5)11(14)15/h1-2H,(H,12,13)
InChIKeyUCGFRDSBVWFTHS-UHFFFAOYSA-N
MW271.03 g/mol
LogP1.93
Rot. Bonds2

About 4-bromo-2-cyano-6-nitrobenzoic acid

4-bromo-2-cyano-6-nitrobenzoic acid (PubChem CID 118821970) has the molecular formula C8H3BrN2O4 and a molecular weight of 271.03 g/mol. Its IUPAC name is 4-bromo-2-cyano-6-nitrobenzoic acid.

Molecular Properties

Compound Name4-bromo-2-cyano-6-nitrobenzoic acid
PubChem CID118821970
Molecular FormulaC8H3BrN2O4
Molecular Weight271.03 g/mol
Exact Mass269.93
IUPAC Name4-bromo-2-cyano-6-nitrobenzoic acid
SMILESN#Cc1cc(Br)cc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C8H3BrN2O4/c9-5-1-4(3-10)7(8(12)13)6(2-5)11(14)15/h1-2H,(H,12,13)
InChIKeyUCGFRDSBVWFTHS-UHFFFAOYSA-N
XLogP1.93
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.03
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

4-(aminomethyl)-2-cyano-6-nitrobenzoic acid
CID 134651927
5-bromo-2-chloro-3-nitrobenzonitrile
CID 131345438
2-(aminomethyl)-5-bromo-3-nitrobenzonitrile
CID 171014884
4-bromo-2-cyano-6-formylbenzoic acid
CID 118811654
6-cyano-2-hydroxy-3-nitrobenzoic acid
CID 131403400
2-amino-4-bromo-6-nitrobenzonitrile
CID 171014490
methyl 2-(4-bromo-2-cyano-6-nitrophenyl)acetate
CID 134635231
2-chloro-6-cyano-3-nitrobenzoic acid
CID 131489315
2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid
CID 163353838
2,4,6-trinitrobenzoic acid
CID 8518
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
2-acetyl-5-chloro-3-nitrobenzonitrile
CID 171005096

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-cyano-6-nitrobenzoic acid?
The IUPAC name of 4-bromo-2-cyano-6-nitrobenzoic acid (CID 118821970) is 4-bromo-2-cyano-6-nitrobenzoic acid.
What is the SMILES notation for 4-bromo-2-cyano-6-nitrobenzoic acid?
The canonical SMILES for 4-bromo-2-cyano-6-nitrobenzoic acid is N#Cc1cc(Br)cc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 4-bromo-2-cyano-6-nitrobenzoic acid?
The InChIKey is UCGFRDSBVWFTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrN2O4/c9-5-1-4(3-10)7(8(12)13)6(2-5)11(14)15/h1-2H,(H,12,13).
What are the key properties of 4-bromo-2-cyano-6-nitrobenzoic acid?
4-bromo-2-cyano-6-nitrobenzoic acid has a molecular weight of 271.03 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyano-6-nitrobenzoic acid is sourced from PubChem (CID 118821970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).