4-amino-5-bromobenzene-1,3-dicarboxylic acid

C8H6BrNO4 — CID 43828796

IUPAC4-amino-5-bromobenzene-1,3-dicarboxylic acid
SMILESNc1c(Br)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C8H6BrNO4/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2H,10H2,(H,11,12)(H,13,14)
InChIKeyMKDGTRIGFTZIDA-UHFFFAOYSA-N
MW260.04 g/mol
LogP1.43
Rot. Bonds2

About 4-amino-5-bromobenzene-1,3-dicarboxylic acid

4-amino-5-bromobenzene-1,3-dicarboxylic acid (PubChem CID 43828796) has the molecular formula C8H6BrNO4 and a molecular weight of 260.04 g/mol. Its IUPAC name is 4-amino-5-bromobenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-amino-5-bromobenzene-1,3-dicarboxylic acid
PubChem CID43828796
Molecular FormulaC8H6BrNO4
Molecular Weight260.04 g/mol
Exact Mass258.95
IUPAC Name4-amino-5-bromobenzene-1,3-dicarboxylic acid
SMILESNc1c(Br)cc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C8H6BrNO4/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2H,10H2,(H,11,12)(H,13,14)
InChIKeyMKDGTRIGFTZIDA-UHFFFAOYSA-N
XLogP1.43
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.04
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-bromo-5-methylbenzoic acid
CID 2774400
4-amino-3-bromo-5-iodobenzoic acid
CID 57367891
4-amino-3-bromo-5-fluorobenzoic acid;hydrochloride
CID 70622894
4-amino-3-bromo-5-(trifluoromethyl)benzoic acid;hydrochloride
CID 70624038
3-amino-5-bromo-4-fluorobenzoic acid
CID 74891884
2-bromoterephthalic acid;dihydrochloride
CID 175123722
4-amino-3,5-dibromobenzoic acid;4-amino-2-hydroxybenzoic acid;pyridine-4-carbohydrazide
CID 68611761
3-amino-5-bromo-4-tert-butylbenzoic acid
CID 11959016
2-amino-5-bromo-3-chloro-4-methylbenzoic acid
CID 122552787
2-chlorobenzene-1,3,5-tricarboxylic acid
CID 70547954
4-amino-3,5-dihydroxybenzoic acid
CID 51346171
2-amino-3-bromo-5-[2-(dimethylamino)-1-hydroxyethyl]benzoic acid
CID 154398551

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-bromobenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-amino-5-bromobenzene-1,3-dicarboxylic acid (CID 43828796) is 4-amino-5-bromobenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-amino-5-bromobenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-amino-5-bromobenzene-1,3-dicarboxylic acid is Nc1c(Br)cc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-amino-5-bromobenzene-1,3-dicarboxylic acid?
The InChIKey is MKDGTRIGFTZIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO4/c9-5-2-3(7(11)12)1-4(6(5)10)8(13)14/h1-2H,10H2,(H,11,12)(H,13,14).
What are the key properties of 4-amino-5-bromobenzene-1,3-dicarboxylic acid?
4-amino-5-bromobenzene-1,3-dicarboxylic acid has a molecular weight of 260.04 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-bromobenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 43828796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).