[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate

C20H22N2O5 — CID 7984536

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)C(C)(C)c2ccccc2)c1C
InChIInChI=1S/C20H22N2O5/c1-13-10-11-16(22(25)26)18(14(13)2)21-17(23)12-27-19(24)20(3,4)15-8-6-5-7-9-15/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeyLLNDUQWOBXKMNR-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.67
Rot. Bonds6

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate (PubChem CID 7984536) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
PubChem CID7984536
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)C(C)(C)c2ccccc2)c1C
InChIInChI=1S/C20H22N2O5/c1-13-10-11-16(22(25)26)18(14(13)2)21-17(23)12-27-19(24)20(3,4)15-8-6-5-7-9-15/h5-11H,12H2,1-4H3,(H,21,23)
InChIKeyLLNDUQWOBXKMNR-UHFFFAOYSA-N
XLogP3.67
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
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

[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate
CID 7984752
[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] pyridine-2-carboxylate
CID 7775989
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate
CID 8752596
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-ethoxyphenoxy)acetate
CID 7844454
2-(2-chlorophenoxy)-N-(2,3-dimethyl-6-nitrophenyl)acetamide
CID 7815730
N-(2,3-dimethyl-6-nitrophenyl)-2-hydroxyacetamide
CID 16769548
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654063
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 7800968
N-(2,3-dimethyl-6-nitrophenyl)-2-(2-formylphenoxy)acetamide
CID 7762574

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate (CID 7984536) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate is Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)C(C)(C)c2ccccc2)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate?
The InChIKey is LLNDUQWOBXKMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-13-10-11-16(22(25)26)18(14(13)2)21-17(23)12-27-19(24)20(3,4)15-8-6-5-7-9-15/h5-11H,12H2,1-4H3,(H,21,23).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate has a molecular weight of 370.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-methyl-2-phenylpropanoate is sourced from PubChem (CID 7984536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).