2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid

C12H16N2O5 — CID 104762139

IUPAC2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
SMILESCC(C)OCCNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8(2)19-7-6-13-10-5-3-4-9(12(15)16)11(10)14(17)18/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)
InChIKeyLQMNBNRWAXGZNG-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.13
Rot. Bonds7

About 2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid

2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid (PubChem CID 104762139) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid.

Molecular Properties

Compound Name2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
PubChem CID104762139
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid
SMILESCC(C)OCCNc1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8(2)19-7-6-13-10-5-3-4-9(12(15)16)11(10)14(17)18/h3-5,8,13H,6-7H2,1-2H3,(H,15,16)
InChIKeyLQMNBNRWAXGZNG-UHFFFAOYSA-N
XLogP2.13
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-nitro-3-N-(2-propan-2-yloxyethyl)-1-N-propylbenzene-1,3-diamine
CID 104767134
3-(2-butoxyethylamino)-2-nitrobenzoic acid
CID 115542375
5-nitro-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762134
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
3-(2-cyclopentyloxyethylamino)-2-nitrobenzoic acid
CID 115542477
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
3-[(2-hydroxy-3-methoxypropyl)amino]-2-nitrobenzoic acid
CID 113332097
3-[4-(dimethylamino)butylamino]-2-nitrobenzoic acid
CID 115542381
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762165

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid?
The IUPAC name of 2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid (CID 104762139) is 2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid.
What is the SMILES notation for 2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid?
The canonical SMILES for 2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid is CC(C)OCCNc1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid?
The InChIKey is LQMNBNRWAXGZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8(2)19-7-6-13-10-5-3-4-9(12(15)16)11(10)14(17)18/h3-5,8,13H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid?
2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-3-(2-propan-2-yloxyethylamino)benzoic acid is sourced from PubChem (CID 104762139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).