4-bromo-2-cyano-6-formylbenzoic acid

C9H4BrNO3 — CID 118811654

IUPAC4-bromo-2-cyano-6-formylbenzoic acid
SMILESN#Cc1cc(Br)cc(C=O)c1C(=O)O
InChIInChI=1S/C9H4BrNO3/c10-7-1-5(3-11)8(9(13)14)6(2-7)4-12/h1-2,4H,(H,13,14)
InChIKeyUOLOJVICXTZJGF-UHFFFAOYSA-N
MW254.04 g/mol
LogP1.83
Rot. Bonds2

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

4-bromo-2-cyano-6-formylbenzoic acid (PubChem CID 118811654) has the molecular formula C9H4BrNO3 and a molecular weight of 254.04 g/mol. Its IUPAC name is 4-bromo-2-cyano-6-formylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-cyano-6-formylbenzoic acid
PubChem CID118811654
Molecular FormulaC9H4BrNO3
Molecular Weight254.04 g/mol
Exact Mass252.94
IUPAC Name4-bromo-2-cyano-6-formylbenzoic acid
SMILESN#Cc1cc(Br)cc(C=O)c1C(=O)O
InChIInChI=1S/C9H4BrNO3/c10-7-1-5(3-11)8(9(13)14)6(2-7)4-12/h1-2,4H,(H,13,14)
InChIKeyUOLOJVICXTZJGF-UHFFFAOYSA-N
XLogP1.83
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.04
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-6-formylbenzoic acid
CID 130839915
4-bromo-2-cyano-6-nitrobenzoic acid
CID 118821970
2-acetyl-3-formyl-5-hydroxybenzonitrile
CID 171031228
2-acetyl-5-ethyl-3-formylbenzonitrile
CID 171031089
5-bromo-7-cyano-1H-indole-2-carboxylic acid
CID 125458482
2-bromo-6-cyano-4-fluorobenzoic acid
CID 119007082
2-cyano-4-ethyl-5-formylbenzoic acid
CID 119000282
2-acetyl-5-bromo-3-fluorobenzonitrile
CID 171008894
methyl 2-(5-bromo-4-cyano-2-formylphenyl)acetate
CID 134635476
3-bromo-5-cyanopyridine-4-carboxylic acid
CID 99983246
methyl 5-bromo-2-cyano-3-formylbenzoate
CID 121227765
2-acetyl-5-bromo-3-(difluoromethyl)benzonitrile
CID 171000752

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-cyano-6-formylbenzoic acid?
The IUPAC name of 4-bromo-2-cyano-6-formylbenzoic acid (CID 118811654) is 4-bromo-2-cyano-6-formylbenzoic acid.
What is the SMILES notation for 4-bromo-2-cyano-6-formylbenzoic acid?
The canonical SMILES for 4-bromo-2-cyano-6-formylbenzoic acid is N#Cc1cc(Br)cc(C=O)c1C(=O)O.
What is the InChIKey of 4-bromo-2-cyano-6-formylbenzoic acid?
The InChIKey is UOLOJVICXTZJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrNO3/c10-7-1-5(3-11)8(9(13)14)6(2-7)4-12/h1-2,4H,(H,13,14).
What are the key properties of 4-bromo-2-cyano-6-formylbenzoic acid?
4-bromo-2-cyano-6-formylbenzoic acid has a molecular weight of 254.04 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-cyano-6-formylbenzoic acid is sourced from PubChem (CID 118811654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).