methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate

C11H11NO6 — CID 96827543

IUPACmethyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO6/c1-17-10-4-3-7(5-8(10)12(15)16)6-9(13)11(14)18-2/h3-5H,6H2,1-2H3
InChIKeyCMINLJXTHOMOQI-UHFFFAOYSA-N
MW253.21 g/mol
LogP0.89
Rot. Bonds5

About methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate

methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate (PubChem CID 96827543) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
PubChem CID96827543
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Namemethyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
SMILESCOC(=O)C(=O)Cc1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO6/c1-17-10-4-3-7(5-8(10)12(15)16)6-9(13)11(14)18-2/h3-5H,6H2,1-2H3
InChIKeyCMINLJXTHOMOQI-UHFFFAOYSA-N
XLogP0.89
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate 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 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxyphenyl)acetic acid
CID 69463616
[2-(4-methoxy-3-nitrophenyl)acetyl] 2-(4-methoxyphenyl)acetate
CID 87844336
3-(4-methoxy-3-nitrophenyl)-2-sulfonylpropanoic acid
CID 87118165
2-(4-methoxy-3-nitrophenyl)acetic acid;2-(4-methoxy-3-nitrophenyl)ethanol;methyl 2-(4-methoxy-3-nitrophenyl)acetate
CID 167559334
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317
3-methoxy-2-[(4-methoxy-3-nitrophenyl)methyl]-3-oxopropanoic acid
CID 103973341
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
methyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370815
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate?
The IUPAC name of methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate (CID 96827543) is methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate.
What is the SMILES notation for methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate?
The canonical SMILES for methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate is COC(=O)C(=O)Cc1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate?
The InChIKey is CMINLJXTHOMOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-17-10-4-3-7(5-8(10)12(15)16)6-9(13)11(14)18-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate?
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate has a molecular weight of 253.21 g/mol, XLogP of 0.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate is sourced from PubChem (CID 96827543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).