[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate

C17H16N2O5 — CID 2612202

IUPAC[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-11-6-8-13(9-7-11)18-15(20)10-24-17(21)14-5-3-4-12(2)16(14)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyXDWWNMSGVSKMHA-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.01
Rot. Bonds5

About [2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate

[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (PubChem CID 2612202) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
PubChem CID2612202
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-11-6-8-13(9-7-11)18-15(20)10-24-17(21)14-5-3-4-12(2)16(14)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyXDWWNMSGVSKMHA-UHFFFAOYSA-N
XLogP3.01
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.01
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-(4-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612335
[2-(3-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612183
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233814
[2-(methylamino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 18074812
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612383
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612100
[2-(4-methylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578244
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7233751
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-methyl-2-nitrobenzoate
CID 18289708
[2-(4-nitroanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7373332
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569129
3-methyl-N-[4-(4-methylphenoxy)phenyl]-2-nitrobenzamide
CID 7925169

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate (CID 2612202) is [2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate is Cc1ccc(NC(=O)COC(=O)c2cccc(C)c2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
The InChIKey is XDWWNMSGVSKMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-11-6-8-13(9-7-11)18-15(20)10-24-17(21)14-5-3-4-12(2)16(14)19(22)23/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate?
[2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate has a molecular weight of 328.32 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate is sourced from PubChem (CID 2612202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).