ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate

C13H13NO5 — CID 19857193

IUPACethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
SMILESCCOC(=O)/C=C(\C(C)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO5/c1-3-19-13(16)8-12(9(2)15)10-5-4-6-11(7-10)14(17)18/h4-8H,3H2,1-2H3/b12-8+
InChIKeyYUZHLISFSYQLOI-XYOKQWHBSA-N
MW263.25 g/mol
LogP2.13
Rot. Bonds5

About ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate

ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate (PubChem CID 19857193) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
PubChem CID19857193
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Nameethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
SMILESCCOC(=O)/C=C(\C(C)=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO5/c1-3-19-13(16)8-12(9(2)15)10-5-4-6-11(7-10)14(17)18/h4-8H,3H2,1-2H3/b12-8+
InChIKeyYUZHLISFSYQLOI-XYOKQWHBSA-N
XLogP2.13
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

ethyl 2-(3-nitrophenyl)penta-2,4-dienoate
CID 173403161
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate
CID 151650364
methyl 3-(3-nitrophenyl)but-2-enoate
CID 123494832
ethyl 6-[methyl-[2-(3-nitrophenyl)-3-oxobut-1-enyl]sulfonylamino]hexanoate
CID 54518293
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
[3-(3,3-diphenylpropylamino)-2-methylbutan-2-yl] 3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 69024131
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate
CID 135376037
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
methyl (E)-3-methoxy-3-(3-nitrophenyl)prop-2-enoate
CID 91622412
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate?
The IUPAC name of ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate (CID 19857193) is ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate is CCOC(=O)/C=C(\C(C)=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate?
The InChIKey is YUZHLISFSYQLOI-XYOKQWHBSA-N. The full InChI is InChI=1S/C13H13NO5/c1-3-19-13(16)8-12(9(2)15)10-5-4-6-11(7-10)14(17)18/h4-8H,3H2,1-2H3/b12-8+.
What are the key properties of ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate?
ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate has a molecular weight of 263.25 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate is sourced from PubChem (CID 19857193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).