ethyl 3-(4-nitrophenyl)-2-oxopropanoate

C11H11NO5 — CID 15716402

IUPACethyl 3-(4-nitrophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-2-17-11(14)10(13)7-8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3
InChIKeyFZDKSYPAZYYMPT-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.27
Rot. Bonds5

About ethyl 3-(4-nitrophenyl)-2-oxopropanoate

ethyl 3-(4-nitrophenyl)-2-oxopropanoate (PubChem CID 15716402) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is ethyl 3-(4-nitrophenyl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-nitrophenyl)-2-oxopropanoate
PubChem CID15716402
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Nameethyl 3-(4-nitrophenyl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H11NO5/c1-2-17-11(14)10(13)7-8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3
InChIKeyFZDKSYPAZYYMPT-UHFFFAOYSA-N
XLogP1.27
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide
CID 137294116
ethyl 3-(2-methoxy-5-nitrophenyl)-2-oxopropanoate
CID 18370237
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
potassium 2-(4-nitrophenyl)acetate
CID 15261201
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
ethyl 2-hydroxy-3-(4-nitrophenyl)prop-2-enoate
CID 71421178
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
ethyl (3R)-3-hydroxy-4-(4-nitrophenyl)butanoate
CID 141390855
ethyl (2E)-2-[(4-nitrophenyl)methylidene]butanoate
CID 134855129
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
ethyl (2E)-2-[(4-nitrophenyl)hydrazinylidene]pentanoate
CID 18653713

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitrophenyl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(4-nitrophenyl)-2-oxopropanoate (CID 15716402) is ethyl 3-(4-nitrophenyl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-nitrophenyl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(4-nitrophenyl)-2-oxopropanoate is CCOC(=O)C(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-(4-nitrophenyl)-2-oxopropanoate?
The InChIKey is FZDKSYPAZYYMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-2-17-11(14)10(13)7-8-3-5-9(6-4-8)12(15)16/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 3-(4-nitrophenyl)-2-oxopropanoate?
ethyl 3-(4-nitrophenyl)-2-oxopropanoate has a molecular weight of 237.21 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrophenyl)-2-oxopropanoate is sourced from PubChem (CID 15716402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).