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

C17H16N2O5 — CID 2435017

IUPAC[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)N(C)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5/c1-12-14(9-6-10-15(12)19(22)23)17(21)24-11-16(20)18(2)13-7-4-3-5-8-13/h3-10H,11H2,1-2H3
InChIKeyMLTCHZCZEFVWMO-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.72
Rot. Bonds5

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

[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 2435017) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID2435017
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)N(C)c2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H16N2O5/c1-12-14(9-6-10-15(12)19(22)23)17(21)24-11-16(20)18(2)13-7-4-3-5-8-13/h3-10H,11H2,1-2H3
InChIKeyMLTCHZCZEFVWMO-UHFFFAOYSA-N
XLogP2.72
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.72
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 2435017) is [2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)N(C)c2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is MLTCHZCZEFVWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-12-14(9-6-10-15(12)19(22)23)17(21)24-11-16(20)18(2)13-7-4-3-5-8-13/h3-10H,11H2,1-2H3.
What are the key properties of [2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 328.32 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-methylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2435017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).