methyl 2-(2-nitro-2-phenylacetyl)benzoate

C16H13NO5 — CID 4081045

IUPACmethyl 2-(2-nitro-2-phenylacetyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C16H13NO5/c1-22-16(19)13-10-6-5-9-12(13)15(18)14(17(20)21)11-7-3-2-4-8-11/h2-10,14H,1H3
InChIKeyQRNXWMIKYCRKRD-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.67
Rot. Bonds5

About methyl 2-(2-nitro-2-phenylacetyl)benzoate

methyl 2-(2-nitro-2-phenylacetyl)benzoate (PubChem CID 4081045) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is methyl 2-(2-nitro-2-phenylacetyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-nitro-2-phenylacetyl)benzoate
PubChem CID4081045
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-(2-nitro-2-phenylacetyl)benzoate
SMILESCOC(=O)c1ccccc1C(=O)C(c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C16H13NO5/c1-22-16(19)13-10-6-5-9-12(13)15(18)14(17(20)21)11-7-3-2-4-8-11/h2-10,14H,1H3
InChIKeyQRNXWMIKYCRKRD-UHFFFAOYSA-N
XLogP2.67
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 ≤ 52.67
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

di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2-ethylbutanoyl)benzoate
CID 146010995
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 2-[(E)-1-nitro-2-phenylethenyl]benzoate
CID 5380215
dimethyl benzene-1,2-dicarboxylate;propane-1,2,3-triol
CID 66751343
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748
methyl 2-[2-(4-nitrophenyl)acetyl]benzoate
CID 71393749
methyl 2-(diphenylcarbamoyl)benzoate
CID 785922
methyl 2-[[[(1S)-1-phenylethyl]amino]methyl]benzoate
CID 81351010
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-nitro-2-phenylacetyl)benzoate?
The IUPAC name of methyl 2-(2-nitro-2-phenylacetyl)benzoate (CID 4081045) is methyl 2-(2-nitro-2-phenylacetyl)benzoate.
What is the SMILES notation for methyl 2-(2-nitro-2-phenylacetyl)benzoate?
The canonical SMILES for methyl 2-(2-nitro-2-phenylacetyl)benzoate is COC(=O)c1ccccc1C(=O)C(c1ccccc1)[N+](=O)[O-].
What is the InChIKey of methyl 2-(2-nitro-2-phenylacetyl)benzoate?
The InChIKey is QRNXWMIKYCRKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-22-16(19)13-10-6-5-9-12(13)15(18)14(17(20)21)11-7-3-2-4-8-11/h2-10,14H,1H3.
What are the key properties of methyl 2-(2-nitro-2-phenylacetyl)benzoate?
methyl 2-(2-nitro-2-phenylacetyl)benzoate has a molecular weight of 299.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-nitro-2-phenylacetyl)benzoate is sourced from PubChem (CID 4081045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).