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

C11H14N2O6 — CID 168594007

IUPAC2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)O)c1NCC(O)CO
InChIInChI=1S/C11H14N2O6/c1-6-2-7(13(18)19)3-9(11(16)17)10(6)12-4-8(15)5-14/h2-3,8,12,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyLZQDVNSKAOUAPG-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.37
Rot. Bonds6

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

2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid (PubChem CID 168594007) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
PubChem CID168594007
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid
SMILESCc1cc([N+](=O)[O-])cc(C(=O)O)c1NCC(O)CO
InChIInChI=1S/C11H14N2O6/c1-6-2-7(13(18)19)3-9(11(16)17)10(6)12-4-8(15)5-14/h2-3,8,12,14-15H,4-5H2,1H3,(H,16,17)
InChIKeyLZQDVNSKAOUAPG-UHFFFAOYSA-N
XLogP0.37
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.37
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-nitrobenzoic acid
CID 114093647
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
2-(2,3-dihydroxypropylamino)-3-nitro-5-(trifluoromethyl)benzoic acid
CID 168594137
3-(4-bromo-2-methyl-6-nitroanilino)propane-1,2-diol
CID 168593383
3-bromo-4-(2,3-dihydroxypropylamino)-5-nitrobenzoic acid
CID 168597480
3-methyl-5-nitrophthalic acid
CID 18429286
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
5-(2,3-dihydroxypropylamino)-2-hydroxy-3-nitrobenzoic acid
CID 168596370
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2-(2,3-dihydroxypropylamino)-5-nitro-N-phenylbenzamide
CID 168593792
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
3-(2,3,5,6-tetramethylanilino)propane-1,2-diol
CID 115121873

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid?
The IUPAC name of 2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid (CID 168594007) is 2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid?
The canonical SMILES for 2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid is Cc1cc([N+](=O)[O-])cc(C(=O)O)c1NCC(O)CO.
What is the InChIKey of 2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid?
The InChIKey is LZQDVNSKAOUAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-6-2-7(13(18)19)3-9(11(16)17)10(6)12-4-8(15)5-14/h2-3,8,12,14-15H,4-5H2,1H3,(H,16,17).
What are the key properties of 2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid?
2-(2,3-dihydroxypropylamino)-3-methyl-5-nitrobenzoic acid has a molecular weight of 270.24 g/mol, XLogP of 0.37, 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)-3-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 168594007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).