5-nitro-2-(2,4,6-trimethylanilino)benzoic acid

C16H16N2O4 — CID 23941296

IUPAC5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
SMILESCc1cc(C)c(Nc2ccc([N+](=O)[O-])cc2C(=O)O)c(C)c1
InChIInChI=1S/C16H16N2O4/c1-9-6-10(2)15(11(3)7-9)17-14-5-4-12(18(21)22)8-13(14)16(19)20/h4-8,17H,1-3H3,(H,19,20)
InChIKeyQDQJFPAGQOKRNW-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.96
Rot. Bonds4

About 5-nitro-2-(2,4,6-trimethylanilino)benzoic acid

5-nitro-2-(2,4,6-trimethylanilino)benzoic acid (PubChem CID 23941296) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 5-nitro-2-(2,4,6-trimethylanilino)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
PubChem CID23941296
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
SMILESCc1cc(C)c(Nc2ccc([N+](=O)[O-])cc2C(=O)O)c(C)c1
InChIInChI=1S/C16H16N2O4/c1-9-6-10(2)15(11(3)7-9)17-14-5-4-12(18(21)22)8-13(14)16(19)20/h4-8,17H,1-3H3,(H,19,20)
InChIKeyQDQJFPAGQOKRNW-UHFFFAOYSA-N
XLogP3.96
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylanilino)-5-nitrobenzoic acid
CID 3130546
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-5-nitrobenzoic acid
CID 106190000
5-methoxy-2-(2-methyl-5-nitroanilino)benzoic acid
CID 18505064
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
2-[(2E)-2-ethylidenehydrazinyl]-5-nitrobenzoic acid
CID 155363342
5-nitro-2-(thiophen-3-ylamino)benzoic acid
CID 66353952
2-[(1-methylpyrazol-3-yl)amino]-5-nitrobenzoic acid
CID 78913493
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
2-[(3-methylfuran-2-carbonyl)amino]-5-nitrobenzoic acid
CID 16775849

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2,4,6-trimethylanilino)benzoic acid?
The IUPAC name of 5-nitro-2-(2,4,6-trimethylanilino)benzoic acid (CID 23941296) is 5-nitro-2-(2,4,6-trimethylanilino)benzoic acid.
What is the SMILES notation for 5-nitro-2-(2,4,6-trimethylanilino)benzoic acid?
The canonical SMILES for 5-nitro-2-(2,4,6-trimethylanilino)benzoic acid is Cc1cc(C)c(Nc2ccc([N+](=O)[O-])cc2C(=O)O)c(C)c1.
What is the InChIKey of 5-nitro-2-(2,4,6-trimethylanilino)benzoic acid?
The InChIKey is QDQJFPAGQOKRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-9-6-10(2)15(11(3)7-9)17-14-5-4-12(18(21)22)8-13(14)16(19)20/h4-8,17H,1-3H3,(H,19,20).
What are the key properties of 5-nitro-2-(2,4,6-trimethylanilino)benzoic acid?
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2,4,6-trimethylanilino)benzoic acid is sourced from PubChem (CID 23941296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).