4-(2-aminoethoxy)-3-nitrobenzoic acid

C9H10N2O5 — CID 69332360

IUPAC4-(2-aminoethoxy)-3-nitrobenzoic acid
SMILESNCCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c10-3-4-16-8-2-1-6(9(12)13)5-7(8)11(14)15/h1-2,5H,3-4,10H2,(H,12,13)
InChIKeyQJEUMVZXABZILY-UHFFFAOYSA-N
MW226.19 g/mol
LogP0.63
Rot. Bonds5

About 4-(2-aminoethoxy)-3-nitrobenzoic acid

4-(2-aminoethoxy)-3-nitrobenzoic acid (PubChem CID 69332360) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2-aminoethoxy)-3-nitrobenzoic acid
PubChem CID69332360
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name4-(2-aminoethoxy)-3-nitrobenzoic acid
SMILESNCCOc1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O5/c10-3-4-16-8-2-1-6(9(12)13)5-7(8)11(14)15/h1-2,5H,3-4,10H2,(H,12,13)
InChIKeyQJEUMVZXABZILY-UHFFFAOYSA-N
XLogP0.63
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-(3,3-dimethylbutoxy)-3-nitrobenzoic acid
CID 61481124
4-[3-(dimethylamino)-3-oxopropoxy]-3-nitrobenzoic acid
CID 60960799
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
4-(2-aminoethoxy)-3-nitrobenzenesulfonamide
CID 62347424
4-[(1-hydroxycyclohexyl)methoxy]-3-nitrobenzoic acid
CID 65213761
3-nitro-4-propoxybenzoyl chloride
CID 95732806
4-(2-fluoroethoxy)-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 80695376
4-(aminomethyl)-3-nitrobenzoic acid;hydrochloride
CID 146047931
4-(1-amino-1-oxobutan-2-yl)oxy-3-nitrobenzoic acid
CID 62899104
4-(3-cyanopropoxy)-3-nitrobenzamide
CID 56636940

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-3-nitrobenzoic acid?
The IUPAC name of 4-(2-aminoethoxy)-3-nitrobenzoic acid (CID 69332360) is 4-(2-aminoethoxy)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2-aminoethoxy)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2-aminoethoxy)-3-nitrobenzoic acid is NCCOc1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-aminoethoxy)-3-nitrobenzoic acid?
The InChIKey is QJEUMVZXABZILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c10-3-4-16-8-2-1-6(9(12)13)5-7(8)11(14)15/h1-2,5H,3-4,10H2,(H,12,13).
What are the key properties of 4-(2-aminoethoxy)-3-nitrobenzoic acid?
4-(2-aminoethoxy)-3-nitrobenzoic acid has a molecular weight of 226.19 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-3-nitrobenzoic acid is sourced from PubChem (CID 69332360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).