3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid

C11H14N2O5 — CID 82784297

IUPAC3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
SMILESCCN(CCO)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-2-12(5-6-14)10-7-8(11(15)16)3-4-9(10)13(17)18/h3-4,7,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyWBAHLRQLWSYDHZ-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.11
Rot. Bonds6

About 3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid

3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid (PubChem CID 82784297) has the molecular formula C11H14N2O5 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
PubChem CID82784297
Molecular FormulaC11H14N2O5
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
SMILESCCN(CCO)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O5/c1-2-12(5-6-14)10-7-8(11(15)16)3-4-9(10)13(17)18/h3-4,7,14H,2,5-6H2,1H3,(H,15,16)
InChIKeyWBAHLRQLWSYDHZ-UHFFFAOYSA-N
XLogP1.11
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.11
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

2-(5-bromo-N-ethyl-2-nitroanilino)ethanol
CID 65343582
3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid
CID 82770063
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 63212681
3-[3-hydroxypropyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 82783889
3-[bis(prop-2-enyl)amino]-4-nitrobenzoic acid
CID 82784357
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide
CID 114900652
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid (CID 82784297) is 3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid is CCN(CCO)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid?
The InChIKey is WBAHLRQLWSYDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O5/c1-2-12(5-6-14)10-7-8(11(15)16)3-4-9(10)13(17)18/h3-4,7,14H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid?
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid has a molecular weight of 254.24 g/mol, XLogP of 1.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 82784297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).