6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid

C16H16N2O6 — CID 57370409

IUPAC6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESCN(C)C1=CC(O)(C(=O)O)C(C(=O)c2ccccc2)C=C1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c1-17(2)13-9-16(22,15(20)21)11(8-12(13)18(23)24)14(19)10-6-4-3-5-7-10/h3-9,11,22H,1-2H3,(H,20,21)
InChIKeyRKAUZUDONVWZFE-UHFFFAOYSA-N
MW332.31 g/mol
LogP0.92
Rot. Bonds5

About 6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid

6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 57370409) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID57370409
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid
SMILESCN(C)C1=CC(O)(C(=O)O)C(C(=O)c2ccccc2)C=C1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O6/c1-17(2)13-9-16(22,15(20)21)11(8-12(13)18(23)24)14(19)10-6-4-3-5-7-10/h3-9,11,22H,1-2H3,(H,20,21)
InChIKeyRKAUZUDONVWZFE-UHFFFAOYSA-N
XLogP0.92
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 50.92
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid (CID 57370409) is 6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid is CN(C)C1=CC(O)(C(=O)O)C(C(=O)c2ccccc2)C=C1[N+](=O)[O-].
What is the InChIKey of 6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RKAUZUDONVWZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-17(2)13-9-16(22,15(20)21)11(8-12(13)18(23)24)14(19)10-6-4-3-5-7-10/h3-9,11,22H,1-2H3,(H,20,21).
What are the key properties of 6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid?
6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 332.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzoyl-3-(dimethylamino)-1-hydroxy-4-nitrocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 57370409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).