methyl 2-[2-(4-nitrophenyl)acetyl]benzoate

C16H13NO5 — CID 71393749

IUPACmethyl 2-[2-(4-nitrophenyl)acetyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-22-16(19)14-5-3-2-4-13(14)15(18)10-11-6-8-12(9-7-11)17(20)21/h2-9H,10H2,1H3
InChIKeyOORINHJGUNQCNK-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.81
Rot. Bonds5

About methyl 2-[2-(4-nitrophenyl)acetyl]benzoate

methyl 2-[2-(4-nitrophenyl)acetyl]benzoate (PubChem CID 71393749) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is methyl 2-[2-(4-nitrophenyl)acetyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-nitrophenyl)acetyl]benzoate
PubChem CID71393749
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-[2-(4-nitrophenyl)acetyl]benzoate
SMILESCOC(=O)c1ccccc1C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13NO5/c1-22-16(19)14-5-3-2-4-13(14)15(18)10-11-6-8-12(9-7-11)17(20)21/h2-9H,10H2,1H3
InChIKeyOORINHJGUNQCNK-UHFFFAOYSA-N
XLogP2.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 52.81
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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Related Compounds

1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789
methyl 2-[2-(4-methoxyphenyl)acetyl]benzoate
CID 14946047
bis[(4-nitrophenyl)methyl] benzene-1,2-dicarboxylate
CID 88636598
methyl 2-methoxy-5-[2-(4-nitrophenyl)-2-oxoethyl]benzoate
CID 165436392
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
methyl 1-[(4-nitrophenyl)methyl]indole-4-carboxylate
CID 69435489
methyl 2,3-dihydroxy-4-[(4-nitrophenyl)methylcarbamoyl]benzoate
CID 25026688
potassium 2-(4-nitrophenyl)acetate
CID 15261201
dimethyl 3-(4-nitrophenyl)benzene-1,2-dicarboxylate
CID 177479730

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-nitrophenyl)acetyl]benzoate?
The IUPAC name of methyl 2-[2-(4-nitrophenyl)acetyl]benzoate (CID 71393749) is methyl 2-[2-(4-nitrophenyl)acetyl]benzoate.
What is the SMILES notation for methyl 2-[2-(4-nitrophenyl)acetyl]benzoate?
The canonical SMILES for methyl 2-[2-(4-nitrophenyl)acetyl]benzoate is COC(=O)c1ccccc1C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-[2-(4-nitrophenyl)acetyl]benzoate?
The InChIKey is OORINHJGUNQCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-22-16(19)14-5-3-2-4-13(14)15(18)10-11-6-8-12(9-7-11)17(20)21/h2-9H,10H2,1H3.
What are the key properties of methyl 2-[2-(4-nitrophenyl)acetyl]benzoate?
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate has a molecular weight of 299.28 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-nitrophenyl)acetyl]benzoate is sourced from PubChem (CID 71393749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).