3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid

C12H16N2O5 — CID 115542561

IUPAC3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid
SMILESCN(CC(C)(C)O)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-12(2,17)7-13(3)9-6-4-5-8(11(15)16)10(9)14(18)19/h4-6,17H,7H2,1-3H3,(H,15,16)
InChIKeyWUQCSYGNLJOGJD-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.50
Rot. Bonds5

About 3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid

3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid (PubChem CID 115542561) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid
PubChem CID115542561
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid
SMILESCN(CC(C)(C)O)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-12(2,17)7-13(3)9-6-4-5-8(11(15)16)10(9)14(18)19/h4-6,17H,7H2,1-3H3,(H,15,16)
InChIKeyWUQCSYGNLJOGJD-UHFFFAOYSA-N
XLogP1.50
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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

3-[methyl(2-methylsulfonylethyl)amino]-2-nitrobenzoic acid
CID 115542570
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
2-amino-3-[(2-hydroxy-2-methylpropyl)-methylamino]benzamide
CID 115546523
3-[2-hydroxyethyl(propan-2-yl)amino]-2-nitrobenzoic acid
CID 113332074
3-[cycloheptyl(methyl)amino]-2-nitrobenzoic acid
CID 115542201
2-nitro-3-[propan-2-yl(propyl)amino]benzoic acid
CID 113332038
2-[(2-hydroxy-2-methylpropyl)-methylamino]quinoline-5-carboxylic acid
CID 79380053
2-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]-6-nitrobenzoic acid
CID 104825991
2-[methyl(2,2,2-trifluoroethyl)amino]-3-nitrobenzoic acid
CID 112576857
2-[methyl(2-methylbutan-2-yl)amino]-3-nitrobenzoic acid
CID 112576929
3-N-(2,2-dimethylpropyl)-3-N-methyl-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80818779
1-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 79389473

Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid?
The IUPAC name of 3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid (CID 115542561) is 3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid?
The canonical SMILES for 3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid is CN(CC(C)(C)O)c1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid?
The InChIKey is WUQCSYGNLJOGJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-12(2,17)7-13(3)9-6-4-5-8(11(15)16)10(9)14(18)19/h4-6,17H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid?
3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-2-methylpropyl)-methylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 115542561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).