3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid

C12H16N2O5 — CID 113332074

IUPAC3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
SMILESCC(C)N(CCO)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8(2)13(6-7-15)10-5-3-4-9(12(16)17)11(10)14(18)19/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyOOJHMPKQFWEKGM-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.50
Rot. Bonds6

About 3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid

3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid (PubChem CID 113332074) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
PubChem CID113332074
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
SMILESCC(C)N(CCO)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8(2)13(6-7-15)10-5-3-4-9(12(16)17)11(10)14(18)19/h3-5,8,15H,6-7H2,1-2H3,(H,16,17)
InChIKeyOOJHMPKQFWEKGM-UHFFFAOYSA-N
XLogP1.50
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.50
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-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
CID 113332038
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
2-fluoro-5-[2-hydroxyethyl(propan-2-yl)amino]-4-nitrobenzoic acid
CID 104699830
3-[cyclopentyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 115542324
3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
CID 115542570
3-(3-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104717320
2-[2-hydroxyethyl(propan-2-yl)amino]-5-methylbenzoic acid
CID 62514314
3-nitro-2-[propan-2-yl(propyl)amino]benzoic acid
CID 112576825
3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid
CID 115542561
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 113459326
2-[(8-nitroquinolin-4-yl)-propan-2-ylamino]ethanol
CID 83060643

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid?
The IUPAC name of 3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid (CID 113332074) is 3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid is CC(C)N(CCO)c1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid?
The InChIKey is OOJHMPKQFWEKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8(2)13(6-7-15)10-5-3-4-9(12(16)17)11(10)14(18)19/h3-5,8,15H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid?
3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 113332074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).