2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid

C13H18N2O5 — CID 106190000

IUPAC2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid
SMILESCC(C)(O)C(C)(C)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-12(2,13(3,4)18)14-10-6-5-8(15(19)20)7-9(10)11(16)17/h5-7,14,18H,1-4H3,(H,16,17)
InChIKeyVLXGKRQJOMBOJP-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.25
Rot. Bonds5

About 2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid

2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid (PubChem CID 106190000) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid
PubChem CID106190000
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid
SMILESCC(C)(O)C(C)(C)Nc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H18N2O5/c1-12(2,13(3,4)18)14-10-6-5-8(15(19)20)7-9(10)11(16)17/h5-7,14,18H,1-4H3,(H,16,17)
InChIKeyVLXGKRQJOMBOJP-UHFFFAOYSA-N
XLogP2.25
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.25
H-Bond Donors ≤ 53
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-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-nitrobenzoic acid
CID 18405577
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
2-(2-carbamoyl-4-nitroanilino)-2-methylpropanoic acid
CID 61264170
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid
CID 155363342
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
5-nitro-2-(trifluoromethylsulfonylamino)benzoic acid
CID 63110787
2-[[2-(dimethylamino)-2-oxoethyl]amino]-5-nitrobenzoic acid
CID 43214510
2-(2,3-dimethylbutylamino)-5-nitrobenzoic acid
CID 64597325
5-nitro-2-(pentylamino)benzoic acid
CID 29269659

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid (CID 106190000) is 2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid is CC(C)(O)C(C)(C)Nc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid?
The InChIKey is VLXGKRQJOMBOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-12(2,13(3,4)18)14-10-6-5-8(15(19)20)7-9(10)11(16)17/h5-7,14,18H,1-4H3,(H,16,17).
What are the key properties of 2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid?
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid is sourced from PubChem (CID 106190000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).