ethyl 2-(4-benzoylphenyl)-2-nitroacetate

C17H15NO5 — CID 21282035

IUPACethyl 2-(4-benzoylphenyl)-2-nitroacetate
SMILESCCOC(=O)C(c1ccc(C(=O)c2ccccc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C17H15NO5/c1-2-23-17(20)15(18(21)22)12-8-10-14(11-9-12)16(19)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3
InChIKeyURTGLAAANVLLQS-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.80
Rot. Bonds6

About ethyl 2-(4-benzoylphenyl)-2-nitroacetate

ethyl 2-(4-benzoylphenyl)-2-nitroacetate (PubChem CID 21282035) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 2-(4-benzoylphenyl)-2-nitroacetate.

Molecular Properties

Compound Nameethyl 2-(4-benzoylphenyl)-2-nitroacetate
PubChem CID21282035
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Nameethyl 2-(4-benzoylphenyl)-2-nitroacetate
SMILESCCOC(=O)C(c1ccc(C(=O)c2ccccc2)cc1)[N+](=O)[O-]
InChIInChI=1S/C17H15NO5/c1-2-23-17(20)15(18(21)22)12-8-10-14(11-9-12)16(19)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3
InChIKeyURTGLAAANVLLQS-UHFFFAOYSA-N
XLogP2.80
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.80
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'}

Analyze ethyl 2-(4-benzoylphenyl)-2-nitroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(4-benzoyl-2-nitrophenyl)sulfanylacetate
CID 26471864
diphenylmethanone;ethyl 3-amino-2-hydroxypropanoate
CID 174970352
ethyl 2-(4-nitrophenyl)-2-phenylacetate
CID 171639560
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
ethyl (2S,3R)-2-benzoyl-4-nitro-3-phenylbutanoate
CID 102309778
(4-nitrophenyl)-phenylmethanone;plutonium;propyl carbonate
CID 160736734
ethyl 2-nitro-2-[3-(trifluoromethyl)phenyl]acetate
CID 57327400
diphenylmethanone;propan-1-amine
CID 174497329
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-ethoxycarbonyl-4-nitro-3-phenylbutanoate
CID 23070417
ethyl carbamate;(2-nitrophenyl)-phenylmethanone
CID 162206932

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzoylphenyl)-2-nitroacetate?
The IUPAC name of ethyl 2-(4-benzoylphenyl)-2-nitroacetate (CID 21282035) is ethyl 2-(4-benzoylphenyl)-2-nitroacetate.
What is the SMILES notation for ethyl 2-(4-benzoylphenyl)-2-nitroacetate?
The canonical SMILES for ethyl 2-(4-benzoylphenyl)-2-nitroacetate is CCOC(=O)C(c1ccc(C(=O)c2ccccc2)cc1)[N+](=O)[O-].
What is the InChIKey of ethyl 2-(4-benzoylphenyl)-2-nitroacetate?
The InChIKey is URTGLAAANVLLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-2-23-17(20)15(18(21)22)12-8-10-14(11-9-12)16(19)13-6-4-3-5-7-13/h3-11,15H,2H2,1H3.
What are the key properties of ethyl 2-(4-benzoylphenyl)-2-nitroacetate?
ethyl 2-(4-benzoylphenyl)-2-nitroacetate has a molecular weight of 313.31 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzoylphenyl)-2-nitroacetate is sourced from PubChem (CID 21282035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).