4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid

C10H11N3O6 — CID 106177297

IUPAC4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
SMILESNC(=O)C(O)CNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c11-9(15)8(14)4-12-6-2-1-5(10(16)17)3-7(6)13(18)19/h1-3,8,12,14H,4H2,(H2,11,15)(H,16,17)
InChIKeyUOAYGGVWWIZSDE-UHFFFAOYSA-N
MW269.21 g/mol
LogP-0.45
Rot. Bonds6

About 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid

4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid (PubChem CID 106177297) has the molecular formula C10H11N3O6 and a molecular weight of 269.21 g/mol. Its IUPAC name is 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
PubChem CID106177297
Molecular FormulaC10H11N3O6
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC Name4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
SMILESNC(=O)C(O)CNc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O6/c11-9(15)8(14)4-12-6-2-1-5(10(16)17)3-7(6)13(18)19/h1-3,8,12,14H,4H2,(H2,11,15)(H,16,17)
InChIKeyUOAYGGVWWIZSDE-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

3-(4-formyl-2-nitroanilino)-2-hydroxypropanamide
CID 106177769
4-[(2-hydroxy-2-thiophen-3-ylethyl)amino]-3-nitrobenzoic acid
CID 106435567
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-N-ethyl-4-nitrobenzamide
CID 106170804
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 114154296
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
CID 138523794
4-[4-[[hydroxy(methyl)boranyl]amino]butylamino]-3-nitrobenzoic acid
CID 140862557
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
3-(3-amino-4-nitroanilino)-2-hydroxypropanamide
CID 106174439

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid (CID 106177297) is 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid is NC(=O)C(O)CNc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid?
The InChIKey is UOAYGGVWWIZSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O6/c11-9(15)8(14)4-12-6-2-1-5(10(16)17)3-7(6)13(18)19/h1-3,8,12,14H,4H2,(H2,11,15)(H,16,17).
What are the key properties of 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid?
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-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 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 106177297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).