methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate

C19H20N2O5 — CID 101414310

IUPACmethyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccccc1C(C)(C)C
InChIInChI=1S/C19H20N2O5/c1-19(2,3)15-7-5-6-8-16(15)20(17(22)18(23)26-4)13-9-11-14(12-10-13)21(24)25/h5-12H,1-4H3
InChIKeyRYIGKGOHYUPDQV-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.73
Rot. Bonds3

About methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate

methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate (PubChem CID 101414310) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate
PubChem CID101414310
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namemethyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate
SMILESCOC(=O)C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccccc1C(C)(C)C
InChIInChI=1S/C19H20N2O5/c1-19(2,3)15-7-5-6-8-16(15)20(17(22)18(23)26-4)13-9-11-14(12-10-13)21(24)25/h5-12H,1-4H3
InChIKeyRYIGKGOHYUPDQV-UHFFFAOYSA-N
XLogP3.73
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate?
The IUPAC name of methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate (CID 101414310) is methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate.
What is the SMILES notation for methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate?
The canonical SMILES for methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate is COC(=O)C(=O)N(c1ccc([N+](=O)[O-])cc1)c1ccccc1C(C)(C)C.
What is the InChIKey of methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate?
The InChIKey is RYIGKGOHYUPDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-19(2,3)15-7-5-6-8-16(15)20(17(22)18(23)26-4)13-9-11-14(12-10-13)21(24)25/h5-12H,1-4H3.
What are the key properties of methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate?
methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate has a molecular weight of 356.38 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-(2-tert-butylphenyl)-4-nitroanilino)-2-oxoacetate is sourced from PubChem (CID 101414310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).