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

C10H12N2O6 — CID 114093647

IUPAC2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCC(O)CO
InChIInChI=1S/C10H12N2O6/c13-5-7(14)4-11-9-2-1-6(12(17)18)3-8(9)10(15)16/h1-3,7,11,13-14H,4-5H2,(H,15,16)
InChIKeyCOWFEYAJKWIBEM-UHFFFAOYSA-N
MW256.21 g/mol
LogP0.06
Rot. Bonds6

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

2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid (PubChem CID 114093647) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
PubChem CID114093647
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCC(O)CO
InChIInChI=1S/C10H12N2O6/c13-5-7(14)4-11-9-2-1-6(12(17)18)3-8(9)10(15)16/h1-3,7,11,13-14H,4-5H2,(H,15,16)
InChIKeyCOWFEYAJKWIBEM-UHFFFAOYSA-N
XLogP0.06
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 50.06
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)-5-nitro-N-phenylbenzamide
CID 168593792
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
CID 168594007
5-nitro-2-(2,2,3,3-tetrafluoropropylamino)benzoic acid
CID 106293292
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
5-nitro-2-(pent-4-ynylamino)benzoic acid
CID 106222353
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
5-nitro-2-(4-propan-2-yloxybutylamino)benzoic acid
CID 106003878
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid?
The IUPAC name of 2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid (CID 114093647) is 2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid?
The InChIKey is COWFEYAJKWIBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c13-5-7(14)4-11-9-2-1-6(12(17)18)3-8(9)10(15)16/h1-3,7,11,13-14H,4-5H2,(H,15,16).
What are the key properties of 2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid?
2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid has a molecular weight of 256.21 g/mol, XLogP of 0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid is sourced from PubChem (CID 114093647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).