3-bromo-2-cyano-5-hydroxybenzoic acid

C8H4BrNO3 — CID 121227769

IUPAC3-bromo-2-cyano-5-hydroxybenzoic acid
SMILESN#Cc1c(Br)cc(O)cc1C(=O)O
InChIInChI=1S/C8H4BrNO3/c9-7-2-4(11)1-5(8(12)13)6(7)3-10/h1-2,11H,(H,12,13)
InChIKeyOCNOTJKZBYDNDC-UHFFFAOYSA-N
MW242.03 g/mol
LogP1.72
Rot. Bonds1

About 3-bromo-2-cyano-5-hydroxybenzoic acid

3-bromo-2-cyano-5-hydroxybenzoic acid (PubChem CID 121227769) has the molecular formula C8H4BrNO3 and a molecular weight of 242.03 g/mol. Its IUPAC name is 3-bromo-2-cyano-5-hydroxybenzoic acid.

Molecular Properties

Compound Name3-bromo-2-cyano-5-hydroxybenzoic acid
PubChem CID121227769
Molecular FormulaC8H4BrNO3
Molecular Weight242.03 g/mol
Exact Mass240.94
IUPAC Name3-bromo-2-cyano-5-hydroxybenzoic acid
SMILESN#Cc1c(Br)cc(O)cc1C(=O)O
InChIInChI=1S/C8H4BrNO3/c9-7-2-4(11)1-5(8(12)13)6(7)3-10/h1-2,11H,(H,12,13)
InChIKeyOCNOTJKZBYDNDC-UHFFFAOYSA-N
XLogP1.72
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.03
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-2-cyano-5-iodobenzoic acid
CID 121227813
3-bromo-2-cyano-5-formylbenzoic acid
CID 121227727
3-bromo-5-(chloromethyl)-2-cyanobenzoic acid
CID 130849264
2-cyano-3-ethyl-5-hydroxybenzoic acid
CID 119002116
5-bromo-4-cyano-2-hydroxy-3-methylbenzoic acid
CID 118468259
2-cyano-3-(difluoromethyl)-5-hydroxybenzoic acid
CID 119024386
2-bromo-6-fluoro-4-hydroxybenzonitrile
CID 119017796
5-bromo-2-cyano-3-iodobenzoic acid
CID 121227817
3,4-dibromo-2-cyanobenzoic acid
CID 119012767
5-bromo-2-cyano-4-hydroxybenzoic acid
CID 121227775
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833
2-bromo-5-hydroxy-3-methylbenzoic acid
CID 66726623

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-cyano-5-hydroxybenzoic acid?
The IUPAC name of 3-bromo-2-cyano-5-hydroxybenzoic acid (CID 121227769) is 3-bromo-2-cyano-5-hydroxybenzoic acid.
What is the SMILES notation for 3-bromo-2-cyano-5-hydroxybenzoic acid?
The canonical SMILES for 3-bromo-2-cyano-5-hydroxybenzoic acid is N#Cc1c(Br)cc(O)cc1C(=O)O.
What is the InChIKey of 3-bromo-2-cyano-5-hydroxybenzoic acid?
The InChIKey is OCNOTJKZBYDNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrNO3/c9-7-2-4(11)1-5(8(12)13)6(7)3-10/h1-2,11H,(H,12,13).
What are the key properties of 3-bromo-2-cyano-5-hydroxybenzoic acid?
3-bromo-2-cyano-5-hydroxybenzoic acid has a molecular weight of 242.03 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-cyano-5-hydroxybenzoic acid is sourced from PubChem (CID 121227769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).