3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid

C10H11BrN2O6 — CID 168597480

IUPAC3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(Br)c(NCC(O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O6/c11-7-1-5(10(16)17)2-8(13(18)19)9(7)12-3-6(15)4-14/h1-2,6,12,14-15H,3-4H2,(H,16,17)
InChIKeyGXJRSUDRZZTIJK-UHFFFAOYSA-N
MW335.11 g/mol
LogP0.82
Rot. Bonds6

About 3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid

3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid (PubChem CID 168597480) has the molecular formula C10H11BrN2O6 and a molecular weight of 335.11 g/mol. Its IUPAC name is 3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
PubChem CID168597480
Molecular FormulaC10H11BrN2O6
Molecular Weight335.11 g/mol
Exact Mass333.98
IUPAC Name3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc(Br)c(NCC(O)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C10H11BrN2O6/c11-7-1-5(10(16)17)2-8(13(18)19)9(7)12-3-6(15)4-14/h1-2,6,12,14-15H,3-4H2,(H,16,17)
InChIKeyGXJRSUDRZZTIJK-UHFFFAOYSA-N
XLogP0.82
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.11
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
3-bromo-N-[4-(2-chloro-2,2-difluoroethyl)phenyl]-4-[[(2S)-2,3-dihydroxypropyl]amino]-5-nitrobenzamide
CID 147543164
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
[3-(2-bromo-4-fluoro-6-nitroanilino)-2-hydroxypropyl]carbamic acid
CID 176670335
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
CID 168594007
3-[2-chloro-4-(2,3-dihydroxypropylamino)-3-hydroxy-5-nitroanilino]propane-1,2-diol
CID 91447366
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
(2S)-3-(2,4,6-tribromoanilino)propane-1,2-diol
CID 61142582
3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-nitrobenzoic acid
CID 169338480
4-(methylamino)-3,5-dinitrobenzoic acid
CID 3533426
3-bromo-5-nitro-4-(propylamino)benzamide
CID 147751999
methyl 3-bromo-4-[[(2R)-1-hydroxypropan-2-yl]amino]-5-nitrobenzoate
CID 172538827

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid?
The IUPAC name of 3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid (CID 168597480) is 3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid?
The canonical SMILES for 3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid is O=C(O)c1cc(Br)c(NCC(O)CO)c([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid?
The InChIKey is GXJRSUDRZZTIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O6/c11-7-1-5(10(16)17)2-8(13(18)19)9(7)12-3-6(15)4-14/h1-2,6,12,14-15H,3-4H2,(H,16,17).
What are the key properties of 3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid?
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid has a molecular weight of 335.11 g/mol, XLogP of 0.82, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 168597480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).