2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid

C12H16N2O5 — CID 113450366

IUPAC2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
SMILESCOC(C)(C)CNc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H16N2O5/c1-12(2,19-3)7-13-10-6-8(14(17)18)4-5-9(10)11(15)16/h4-6,13H,7H2,1-3H3,(H,15,16)
InChIKeyORXGRYWUXQHMRF-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.13
Rot. Bonds6

About 2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid

2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid (PubChem CID 113450366) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
PubChem CID113450366
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid
SMILESCOC(C)(C)CNc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C12H16N2O5/c1-12(2,19-3)7-13-10-6-8(14(17)18)4-5-9(10)11(15)16/h4-6,13H,7H2,1-3H3,(H,15,16)
InChIKeyORXGRYWUXQHMRF-UHFFFAOYSA-N
XLogP2.13
TPSA101.70 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 ≤ 52.13
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-bromo-N-(2-methoxy-2-methylpropyl)-4-nitroaniline
CID 115658462
4-nitro-2-(2,3,3-trimethylbutylamino)benzoic acid
CID 83144511
5-[(2-methoxy-2-methylpropyl)amino]-2-nitropyridine-4-carboxylic acid
CID 114194513
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992
2-(3-hydroxybutylamino)-4-nitrobenzoic acid
CID 64912934
2-(5-hydroxypentylamino)-4-nitrobenzoic acid
CID 107317971
4-nitro-2-(2-phenylethylamino)benzoic acid
CID 24749556
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-4-nitrobenzoic acid
CID 113313321
4-nitro-2-(2,2,2-trifluoroethoxycarbonylamino)benzoic acid
CID 63110767
4-nitro-2-(2-thiomorpholin-4-ylethylamino)benzoic acid
CID 106325840
2-(1-aminoethylamino)-4-nitrobenzoic acid
CID 18422645

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid?
The IUPAC name of 2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid (CID 113450366) is 2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid?
The canonical SMILES for 2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid is COC(C)(C)CNc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid?
The InChIKey is ORXGRYWUXQHMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-12(2,19-3)7-13-10-6-8(14(17)18)4-5-9(10)11(15)16/h4-6,13H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid?
2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-2-methylpropyl)amino]-4-nitrobenzoic acid is sourced from PubChem (CID 113450366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).