5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid

C10H12N2O7 — CID 168596370

IUPAC5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
SMILESO=C(O)c1cc(NCC(O)CO)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N2O7/c13-4-6(14)3-11-5-1-7(10(16)17)9(15)8(2-5)12(18)19/h1-2,6,11,13-15H,3-4H2,(H,16,17)
InChIKeyXNCMMUHBVNJNHV-UHFFFAOYSA-N
MW272.21 g/mol
LogP-0.24
Rot. Bonds6

About 5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid

5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid (PubChem CID 168596370) has the molecular formula C10H12N2O7 and a molecular weight of 272.21 g/mol. Its IUPAC name is 5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
PubChem CID168596370
Molecular FormulaC10H12N2O7
Molecular Weight272.21 g/mol
Exact Mass272.06
IUPAC Name5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
SMILESO=C(O)c1cc(NCC(O)CO)cc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N2O7/c13-4-6(14)3-11-5-1-7(10(16)17)9(15)8(2-5)12(18)19/h1-2,6,11,13-15H,3-4H2,(H,16,17)
InChIKeyXNCMMUHBVNJNHV-UHFFFAOYSA-N
XLogP-0.24
TPSA153.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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

2-(4-hydroxy-3,5-dinitroanilino)ethane-1,1-diol
CID 19042665
5-formamido-2-hydroxy-3-nitrobenzoic acid
CID 168653535
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
4-(2,3-dihydroxypropylamino)phthalic acid
CID 168596094
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 114093647
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
5-(2,3-dihydroxypropylamino)-2-fluorobenzoic acid
CID 168594042
2-bromo-5-(2,3-dihydroxypropylamino)benzoic acid
CID 168597373
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
CID 168594007
1-chloro-3-(4-methyl-3,5-dinitroanilino)propan-2-ol
CID 168638095

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid?
The IUPAC name of 5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid (CID 168596370) is 5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid.
What is the SMILES notation for 5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid?
The canonical SMILES for 5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid is O=C(O)c1cc(NCC(O)CO)cc([N+](=O)[O-])c1O.
What is the InChIKey of 5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid?
The InChIKey is XNCMMUHBVNJNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O7/c13-4-6(14)3-11-5-1-7(10(16)17)9(15)8(2-5)12(18)19/h1-2,6,11,13-15H,3-4H2,(H,16,17).
What are the key properties of 5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid?
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid has a molecular weight of 272.21 g/mol, XLogP of -0.24, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid is sourced from PubChem (CID 168596370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).