methyl 2-(2-benzoyl-4-nitrophenyl)acetate

C16H13NO5 — CID 58437932

IUPACmethyl 2-(2-benzoyl-4-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C16H13NO5/c1-22-15(18)9-12-7-8-13(17(20)21)10-14(12)16(19)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyYPJITHPVMSGHMF-UHFFFAOYSA-N
MW299.28 g/mol
LogP2.54
Rot. Bonds5

About methyl 2-(2-benzoyl-4-nitrophenyl)acetate

methyl 2-(2-benzoyl-4-nitrophenyl)acetate (PubChem CID 58437932) has the molecular formula C16H13NO5 and a molecular weight of 299.28 g/mol. Its IUPAC name is methyl 2-(2-benzoyl-4-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-benzoyl-4-nitrophenyl)acetate
PubChem CID58437932
Molecular FormulaC16H13NO5
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Namemethyl 2-(2-benzoyl-4-nitrophenyl)acetate
SMILESCOC(=O)Cc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1
InChIInChI=1S/C16H13NO5/c1-22-15(18)9-12-7-8-13(17(20)21)10-14(12)16(19)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyYPJITHPVMSGHMF-UHFFFAOYSA-N
XLogP2.54
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 ≤ 52.54
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 methyl 2-(2-benzoyl-4-nitrophenyl)acetate 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

methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
2-(2-benzoyl-5-nitrophenyl)ethanesulfinate
CID 174949625
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
1,3-dinitrobenzene;methyl benzoate
CID 174443884
N-(2-benzoyl-4-nitrophenyl)-N-bromoacetamide
CID 154294661
ethyl N-(2-benzoyl-4-nitrophenyl)methanimidate
CID 154127296
N-(2-benzoyl-4-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 78873840
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid
CID 173350618
methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
CID 171778163
methyl 2-(2-nitrophenyl)acetate
CID 520464

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-benzoyl-4-nitrophenyl)acetate?
The IUPAC name of methyl 2-(2-benzoyl-4-nitrophenyl)acetate (CID 58437932) is methyl 2-(2-benzoyl-4-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-(2-benzoyl-4-nitrophenyl)acetate?
The canonical SMILES for methyl 2-(2-benzoyl-4-nitrophenyl)acetate is COC(=O)Cc1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-(2-benzoyl-4-nitrophenyl)acetate?
The InChIKey is YPJITHPVMSGHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO5/c1-22-15(18)9-12-7-8-13(17(20)21)10-14(12)16(19)11-5-3-2-4-6-11/h2-8,10H,9H2,1H3.
What are the key properties of methyl 2-(2-benzoyl-4-nitrophenyl)acetate?
methyl 2-(2-benzoyl-4-nitrophenyl)acetate has a molecular weight of 299.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-benzoyl-4-nitrophenyl)acetate is sourced from PubChem (CID 58437932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).