4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid

C11H14N2O6 — CID 113419665

IUPAC4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid
SMILESCC(CO)(CO)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-11(5-14,6-15)12-7-2-3-8(10(16)17)9(4-7)13(18)19/h2-4,12,14-15H,5-6H2,1H3,(H,16,17)
InChIKeyFASMBZHCNDVINP-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.45
Rot. Bonds6

About 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid

4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid (PubChem CID 113419665) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid
PubChem CID113419665
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid
SMILESCC(CO)(CO)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O6/c1-11(5-14,6-15)12-7-2-3-8(10(16)17)9(4-7)13(18)19/h2-4,12,14-15H,5-6H2,1H3,(H,16,17)
InChIKeyFASMBZHCNDVINP-UHFFFAOYSA-N
XLogP0.45
TPSA132.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzoic acid
CID 106190056
4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]-2-nitrobenzoic acid
CID 106277999
2-nitro-4-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762165
4-[2-(cyclopenten-1-yl)ethylamino]-2-nitrobenzoic acid
CID 106177272
4-(but-3-yn-2-ylamino)-2-nitrobenzoic acid
CID 114417613
5-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-2-nitrobenzoic acid
CID 106256993
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 102823266
4-carboxy-3-nitrophenolate
CID 54708016
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-nitrobenzoic acid
CID 106361835
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
[4-(2-aminoacetyl)-3-nitrophenyl]carbamic acid
CID 129080463

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid?
The IUPAC name of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid (CID 113419665) is 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid.
What is the SMILES notation for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid?
The canonical SMILES for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid is CC(CO)(CO)Nc1ccc(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid?
The InChIKey is FASMBZHCNDVINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6/c1-11(5-14,6-15)12-7-2-3-8(10(16)17)9(4-7)13(18)19/h2-4,12,14-15H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid?
4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid has a molecular weight of 270.24 g/mol, XLogP of 0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-2-nitrobenzoic acid is sourced from PubChem (CID 113419665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).