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

C11H14N2O6 — CID 113332097

IUPAC3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
SMILESCOCC(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-19-6-7(14)5-12-9-4-2-3-8(11(15)16)10(9)13(17)18/h2-4,7,12,14H,5-6H2,1H3,(H,15,16)
InChIKeyRMUQERRVRIDJOL-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.71
Rot. Bonds7

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

3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid (PubChem CID 113332097) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
PubChem CID113332097
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
SMILESCOCC(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6/c1-19-6-7(14)5-12-9-4-2-3-8(11(15)16)10(9)13(17)18/h2-4,7,12,14H,5-6H2,1H3,(H,15,16)
InChIKeyRMUQERRVRIDJOL-UHFFFAOYSA-N
XLogP0.71
TPSA121.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.71
H-Bond Donors ≤ 53
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-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
3-[(3-ethyl-2-hydroxypentyl)amino]-2-nitrobenzoic acid
CID 106287193
3-[(3-amino-2-hydroxy-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 114154296
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762139
N-(2-hydroxy-3-methoxypropyl)-N-methyl-3-(methylamino)-2-nitrobenzamide
CID 115548904
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
3-(2-butoxyethylamino)-2-nitrobenzoic acid
CID 115542375
1-(3-methoxy-2-nitroanilino)-4,4-dimethylpentan-2-ol
CID 104917652
4-[(2-hydroxy-3-methoxypropyl)amino]pyridine-3-carboxylic acid
CID 81243923
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid
CID 115542477

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid?
The IUPAC name of 3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid (CID 113332097) is 3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid is COCC(O)CNc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid?
The InChIKey is RMUQERRVRIDJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-19-6-7(14)5-12-9-4-2-3-8(11(15)16)10(9)13(17)18/h2-4,7,12,14H,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid?
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid has a molecular weight of 270.24 g/mol, XLogP of 0.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 113332097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).