3,4-dibromo-2-cyanobenzoic acid

C8H3Br2NO2 — CID 119012767

IUPAC3,4-dibromo-2-cyanobenzoic acid
SMILESN#Cc1c(C(=O)O)ccc(Br)c1Br
InChIInChI=1S/C8H3Br2NO2/c9-6-2-1-4(8(12)13)5(3-11)7(6)10/h1-2H,(H,12,13)
InChIKeyWCUXHRYNDAEGEV-UHFFFAOYSA-N
MW304.93 g/mol
LogP2.78
Rot. Bonds1

About 3,4-dibromo-2-cyanobenzoic acid

3,4-dibromo-2-cyanobenzoic acid (PubChem CID 119012767) has the molecular formula C8H3Br2NO2 and a molecular weight of 304.93 g/mol. Its IUPAC name is 3,4-dibromo-2-cyanobenzoic acid.

Molecular Properties

Compound Name3,4-dibromo-2-cyanobenzoic acid
PubChem CID119012767
Molecular FormulaC8H3Br2NO2
Molecular Weight304.93 g/mol
Exact Mass302.85
IUPAC Name3,4-dibromo-2-cyanobenzoic acid
SMILESN#Cc1c(C(=O)O)ccc(Br)c1Br
InChIInChI=1S/C8H3Br2NO2/c9-6-2-1-4(8(12)13)5(3-11)7(6)10/h1-2H,(H,12,13)
InChIKeyWCUXHRYNDAEGEV-UHFFFAOYSA-N
XLogP2.78
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.93
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 131474377
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
3-bromo-2-cyano-5-hydroxybenzoic acid
CID 121227769
2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
3-bromo-2-cyano-5-iodobenzoic acid
CID 121227813
2-cyano-4-ethyl-3-hydroxybenzoic acid
CID 131073078
6-bromo-2-cyano-3-iodobenzoic acid
CID 131090847
6-acetyl-3-bromo-2-(difluoromethyl)benzonitrile
CID 171000737
3,4-dibromo-2-methoxybenzoic acid
CID 171002402
5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid
CID 118468259
3-bromo-2-cyano-5-formylbenzoic acid
CID 121227727
3-(chloromethyl)-2-cyano-4-hydroxybenzoic acid
CID 131010824

Frequently Asked Questions

What is the IUPAC name of 3,4-dibromo-2-cyanobenzoic acid?
The IUPAC name of 3,4-dibromo-2-cyanobenzoic acid (CID 119012767) is 3,4-dibromo-2-cyanobenzoic acid.
What is the SMILES notation for 3,4-dibromo-2-cyanobenzoic acid?
The canonical SMILES for 3,4-dibromo-2-cyanobenzoic acid is N#Cc1c(C(=O)O)ccc(Br)c1Br.
What is the InChIKey of 3,4-dibromo-2-cyanobenzoic acid?
The InChIKey is WCUXHRYNDAEGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Br2NO2/c9-6-2-1-4(8(12)13)5(3-11)7(6)10/h1-2H,(H,12,13).
What are the key properties of 3,4-dibromo-2-cyanobenzoic acid?
3,4-dibromo-2-cyanobenzoic acid has a molecular weight of 304.93 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibromo-2-cyanobenzoic acid is sourced from PubChem (CID 119012767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).