[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate

C17H16N2O5 — CID 2502022

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-11-4-3-5-12(2)16(11)18-15(20)10-24-17(21)13-6-8-14(9-7-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyZWMTWWXTLVNHMC-UHFFFAOYSA-N
MW328.32 g/mol
LogP3.01
Rot. Bonds5

About [2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate

[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate (PubChem CID 2502022) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
PubChem CID2502022
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16N2O5/c1-11-4-3-5-12(2)16(11)18-15(20)10-24-17(21)13-6-8-14(9-7-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyZWMTWWXTLVNHMC-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-(2,6-dimethylanilino)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2622205
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502226
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 7132237
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-nitrobenzoate
CID 4856935
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519354
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7509067
1-O-methyl 4-O-[2-(2-methyl-4-nitroanilino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 18085476
[2-(3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506640
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-nitrobenzoate
CID 2501944
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] 4-methoxybenzoate
CID 7861707
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate (CID 2502022) is [2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate is Cc1cccc(C)c1NC(=O)COC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate?
The InChIKey is ZWMTWWXTLVNHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-11-4-3-5-12(2)16(11)18-15(20)10-24-17(21)13-6-8-14(9-7-13)19(22)23/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] 4-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-(2,6-dimethylanilino)-2-oxoethyl] 4-nitrobenzoate is sourced from PubChem (CID 2502022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).