3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid

C10H11N3O6 — CID 114154296

IUPAC3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
SMILESNC(=O)C(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c11-9(15)7(14)4-12-6-3-1-2-5(10(16)17)8(6)13(18)19/h1-3,7,12,14H,4H2,(H2,11,15)(H,16,17)
InChIKeyBPIWFOBLUKQEBK-UHFFFAOYSA-N
MW269.21 g/mol
LogP-0.45
Rot. Bonds6

About 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid

3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid (PubChem CID 114154296) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
PubChem CID114154296
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
SMILESNC(=O)C(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c11-9(15)7(14)4-12-6-3-1-2-5(10(16)17)8(6)13(18)19/h1-3,7,12,14H,4H2,(H2,11,15)(H,16,17)
InChIKeyBPIWFOBLUKQEBK-UHFFFAOYSA-N
XLogP-0.45
TPSA155.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 5-0.45
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-hydroxy-3-[3-(methylamino)-2-nitroanilino]propanamide
CID 106178862
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
5-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitropyridine-4-carboxylic acid
CID 114194558
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid
CID 115542191
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
3-[(5-chlorothiophen-2-yl)methylamino]-2-nitrobenzoic acid
CID 115542498
3-(2-butoxyethylamino)-2-nitrobenzoic acid
CID 115542375

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid (CID 114154296) is 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid is NC(=O)C(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid?
The InChIKey is BPIWFOBLUKQEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6/c11-9(15)7(14)4-12-6-3-1-2-5(10(16)17)8(6)13(18)19/h1-3,7,12,14H,4H2,(H2,11,15)(H,16,17).
What are the key properties of 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid?
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid has a molecular weight of 269.21 g/mol, XLogP of -0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 114154296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).