4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid

C13H18N2O5 — CID 106190056

IUPAC4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid
SMILESCC(C)(O)C(C)(C)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-12(2,13(3,4)18)14-8-5-6-9(11(16)17)10(7-8)15(19)20/h5-7,14,18H,1-4H3,(H,16,17)
InChIKeyNDAQBHABIHHWOL-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.25
Rot. Bonds5

About 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid

4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid (PubChem CID 106190056) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid
PubChem CID106190056
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid
SMILESCC(C)(O)C(C)(C)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H18N2O5/c1-12(2,13(3,4)18)14-8-5-6-9(11(16)17)10(7-8)15(19)20/h5-7,14,18H,1-4H3,(H,16,17)
InChIKeyNDAQBHABIHHWOL-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

4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid
CID 113419665
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-methylbenzoic acid
CID 106190045
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 106277999
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 106190000
2,2,3-trimethyl-3-(4-methyl-3-nitroanilino)butanoic acid
CID 65266182
4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid
CID 114417613
2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762165
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
CID 175407877
2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
CID 65266332
4-carboxy-3-nitrophenolate
CID 54708016

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid?
The IUPAC name of 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid (CID 106190056) is 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid is CC(C)(O)C(C)(C)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid?
The InChIKey is NDAQBHABIHHWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-12(2,13(3,4)18)14-8-5-6-9(11(16)17)10(7-8)15(19)20/h5-7,14,18H,1-4H3,(H,16,17).
What are the key properties of 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid?
4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-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 4-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 106190056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).