[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate

C16H14N2O5 — CID 7382112

IUPAC[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-11-5-4-6-12(9-11)16(20)23-10-15(19)17-13-7-2-3-8-14(13)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyYFEPBWMISKBDSO-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.70
Rot. Bonds5

About [2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate

[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate (PubChem CID 7382112) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is [2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
PubChem CID7382112
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Name[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H14N2O5/c1-11-5-4-6-12(9-11)16(20)23-10-15(19)17-13-7-2-3-8-14(13)18(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyYFEPBWMISKBDSO-UHFFFAOYSA-N
XLogP2.70
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.70
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-nitroanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536448
[2-(2-nitroanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 4848891
[2-(2-nitroanilino)-2-oxoethyl] 4-benzoylbenzoate
CID 7204022
2-(3-methylphenoxy)-N-(2-nitrophenyl)acetamide
CID 4531468
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7261163
[2-(2-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7558731
[2-(2-nitroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837745
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3,4-difluorobenzoate
CID 30305819
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55328105
[2-(2-nitroanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7260754

Frequently Asked Questions

What is the IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate (CID 7382112) is [2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)Nc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate?
The InChIKey is YFEPBWMISKBDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-11-5-4-6-12(9-11)16(20)23-10-15(19)17-13-7-2-3-8-14(13)18(21)22/h2-9H,10H2,1H3,(H,17,19).
What are the key properties of [2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate?
[2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate has a molecular weight of 314.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-nitroanilino)-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 7382112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).