2-bromo-4-iodo-5-nitrobenzoic acid

C7H3BrINO4 — CID 130624780

IUPAC2-bromo-4-iodo-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(I)cc1Br
InChIInChI=1S/C7H3BrINO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKeyHTAKAMRHKRGVLK-UHFFFAOYSA-N
MW371.91 g/mol
LogP2.66
Rot. Bonds2

About 2-bromo-4-iodo-5-nitrobenzoic acid

2-bromo-4-iodo-5-nitrobenzoic acid (PubChem CID 130624780) has the molecular formula C7H3BrINO4 and a molecular weight of 371.91 g/mol. Its IUPAC name is 2-bromo-4-iodo-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-iodo-5-nitrobenzoic acid
PubChem CID130624780
Molecular FormulaC7H3BrINO4
Molecular Weight371.91 g/mol
Exact Mass370.83
IUPAC Name2-bromo-4-iodo-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])c(I)cc1Br
InChIInChI=1S/C7H3BrINO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12)
InChIKeyHTAKAMRHKRGVLK-UHFFFAOYSA-N
XLogP2.66
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.91
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4,5-diiodo-2-nitrobenzene
CID 11503393
1-bromo-2-chloro-4-iodo-5-nitrobenzene
CID 50999507
2-chloro-4-iodo-5-nitrobenzamide
CID 171004738
5-nitrobenzene-1,2,3,4-tetracarboxylic acid
CID 21485314
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
1-(2-bromo-4-hydroxy-5-nitrophenyl)ethanone
CID 131585352
5-bromo-2-chloro-3-nitrobenzoic acid
CID 22403367
2-bromobenzoic acid;2-nitrobenzoic acid
CID 67658620
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
2-bromo-5-nitro-4-(trifluoromethyl)benzamide
CID 171003210
4-bromo-5-chlorosulfonyl-2-nitrobenzoic acid
CID 22101406
2-bromo-3,5-dinitrobenzoic acid;ethane
CID 143639800

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-iodo-5-nitrobenzoic acid?
The IUPAC name of 2-bromo-4-iodo-5-nitrobenzoic acid (CID 130624780) is 2-bromo-4-iodo-5-nitrobenzoic acid.
What is the SMILES notation for 2-bromo-4-iodo-5-nitrobenzoic acid?
The canonical SMILES for 2-bromo-4-iodo-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])c(I)cc1Br.
What is the InChIKey of 2-bromo-4-iodo-5-nitrobenzoic acid?
The InChIKey is HTAKAMRHKRGVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrINO4/c8-4-2-5(9)6(10(13)14)1-3(4)7(11)12/h1-2H,(H,11,12).
What are the key properties of 2-bromo-4-iodo-5-nitrobenzoic acid?
2-bromo-4-iodo-5-nitrobenzoic acid has a molecular weight of 371.91 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-iodo-5-nitrobenzoic acid is sourced from PubChem (CID 130624780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).