(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate

C17H14N2O6 — CID 8629913

IUPAC(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NC(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O6/c1-11-9-13(7-8-14(11)19(23)24)17(22)25-10-15(20)18-16(21)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,20,21)
InChIKeyQSTYIEOEPKJGDU-UHFFFAOYSA-N
MW342.31 g/mol
LogP2.02
Rot. Bonds5

About (2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate

(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate (PubChem CID 8629913) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is (2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate.

Molecular Properties

Compound Name(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
PubChem CID8629913
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Name(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate
SMILESCc1cc(C(=O)OCC(=O)NC(=O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14N2O6/c1-11-9-13(7-8-14(11)19(23)24)17(22)25-10-15(20)18-16(21)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,20,21)
InChIKeyQSTYIEOEPKJGDU-UHFFFAOYSA-N
XLogP2.02
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 2645806
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3-nitrobenzoate
CID 7769376
[2-(dibenzofuran-2-ylamino)-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8509963
[2-[2-(2-methylpropylcarbamoyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8630601
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 2488807
(2-benzamido-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519727
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 7604249
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819
[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] 3-methyl-4-nitrobenzoate
CID 1421535
[2-oxo-2-(3-sulfamoylanilino)ethyl] 3-methyl-4-nitrobenzoate
CID 4001820
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248

Frequently Asked Questions

What is the IUPAC name of (2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate?
The IUPAC name of (2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate (CID 8629913) is (2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate.
What is the SMILES notation for (2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate?
The canonical SMILES for (2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate is Cc1cc(C(=O)OCC(=O)NC(=O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of (2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate?
The InChIKey is QSTYIEOEPKJGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-11-9-13(7-8-14(11)19(23)24)17(22)25-10-15(20)18-16(21)12-5-3-2-4-6-12/h2-9H,10H2,1H3,(H,18,20,21).
What are the key properties of (2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate?
(2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate has a molecular weight of 342.31 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzamido-2-oxoethyl) 3-methyl-4-nitrobenzoate is sourced from PubChem (CID 8629913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).