[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate

C16H15N3O5 — CID 7775989

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccccn2)c1C
InChIInChI=1S/C16H15N3O5/c1-10-6-7-13(19(22)23)15(11(10)2)18-14(20)9-24-16(21)12-5-3-4-8-17-12/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyAZDCTKAQQFFJBU-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.40
Rot. Bonds5

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate (PubChem CID 7775989) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
PubChem CID7775989
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccccn2)c1C
InChIInChI=1S/C16H15N3O5/c1-10-6-7-13(19(22)23)15(11(10)2)18-14(20)9-24-16(21)12-5-3-4-8-17-12/h3-8H,9H2,1-2H3,(H,18,20)
InChIKeyAZDCTKAQQFFJBU-UHFFFAOYSA-N
XLogP2.40
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
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

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724271
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838136
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate
CID 8752596
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654063
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844454
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984536
2-(2-chlorophenoxy)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7815730
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7800968
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7191599
N-(2,3-dimethyl-6-nitrophenyl)-2-(2-formylphenoxy)acetamide
CID 7762574
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846550

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate (CID 7775989) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate is Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2ccccn2)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate?
The InChIKey is AZDCTKAQQFFJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-10-6-7-13(19(22)23)15(11(10)2)18-14(20)9-24-16(21)12-5-3-4-8-17-12/h3-8H,9H2,1-2H3,(H,18,20).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] pyridine-2-carboxylate is sourced from PubChem (CID 7775989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).