prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate

C11H9NO5 — CID 15093892

IUPACprop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
SMILESC=CCOC(=O)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO5/c1-2-7-17-11(14)10(13)8-3-5-9(6-4-8)12(15)16/h2-6H,1,7H2
InChIKeyMASITMJMMLPRTG-UHFFFAOYSA-N
MW235.19 g/mol
LogP1.51
Rot. Bonds5

About prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate

prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate (PubChem CID 15093892) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
PubChem CID15093892
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Nameprop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate
SMILESC=CCOC(=O)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO5/c1-2-7-17-11(14)10(13)8-3-5-9(6-4-8)12(15)16/h2-6H,1,7H2
InChIKeyMASITMJMMLPRTG-UHFFFAOYSA-N
XLogP1.51
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

(4-nitrophenyl)methyl prop-2-enyl carbonate
CID 66609999
1-(4-nitrophenyl)but-3-en-1-one
CID 11735654
but-3-enoyl 4-nitrobenzoate
CID 174533485
4-nitrobenzoate;vanadium
CID 172712620
1,1-bis(4-nitrophenyl)-N-prop-2-enylmethanimine
CID 122577025
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
prop-2-enyl (E)-2-cyano-3-(3-nitrophenyl)prop-2-enoate
CID 7605290
CID 53243291
CID 53243291
prop-2-enyl (E)-3-[(2,4-dinitrophenyl)diazenyl]-2-methylbut-2-enoate
CID 102293103
4-nitrobenzohydrazide;hydrochloride
CID 172718286
[(2E,4E)-hexa-2,4-dienyl] 4-nitrobenzoate
CID 44514622
prop-2-enyl 3-methyl-5-nitrobenzoate
CID 22168557

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate?
The IUPAC name of prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate (CID 15093892) is prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate.
What is the SMILES notation for prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate?
The canonical SMILES for prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate is C=CCOC(=O)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate?
The InChIKey is MASITMJMMLPRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c1-2-7-17-11(14)10(13)8-3-5-9(6-4-8)12(15)16/h2-6H,1,7H2.
What are the key properties of prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate?
prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate has a molecular weight of 235.19 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(4-nitrophenyl)-2-oxoacetate is sourced from PubChem (CID 15093892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).