ethyl 2-(3-nitrophenyl)penta-2,4-dienoate

C13H13NO4 — CID 173403161

IUPACethyl 2-(3-nitrophenyl)penta-2,4-dienoate
SMILESC=CC=C(C(=O)OCC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO4/c1-3-6-12(13(15)18-4-2)10-7-5-8-11(9-10)14(16)17/h3,5-9H,1,4H2,2H3
InChIKeyIKAYWKVILQNAHM-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.73
Rot. Bonds5

About ethyl 2-(3-nitrophenyl)penta-2,4-dienoate

ethyl 2-(3-nitrophenyl)penta-2,4-dienoate (PubChem CID 173403161) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 2-(3-nitrophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 2-(3-nitrophenyl)penta-2,4-dienoate
PubChem CID173403161
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 2-(3-nitrophenyl)penta-2,4-dienoate
SMILESC=CC=C(C(=O)OCC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO4/c1-3-6-12(13(15)18-4-2)10-7-5-8-11(9-10)14(16)17/h3,5-9H,1,4H2,2H3
InChIKeyIKAYWKVILQNAHM-UHFFFAOYSA-N
XLogP2.73
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
CID 11708669
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
ethyl (3Z)-6,6-bis(3-nitrophenyl)hexa-3,5-dienoate
CID 151650364
1,3-dinitrobenzene;ethyl butanoate
CID 174738528
ethyl 2-amino-2-methyl-3-(3-nitrophenyl)-3-oxopropanoate
CID 57199121
N-ethyl-3-nitro-N-prop-2-enylbenzamide
CID 84558938
ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate
CID 135079062
3-nitro-N-prop-2-enylbenzamide
CID 2832220
ethyl 3-(2-nitrophenyl)-2-phenylprop-2-enoate
CID 54552089
3-nitrobenzoic acid;non-1-ene
CID 67066663
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-nitrophenyl)penta-2,4-dienoate?
The IUPAC name of ethyl 2-(3-nitrophenyl)penta-2,4-dienoate (CID 173403161) is ethyl 2-(3-nitrophenyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl 2-(3-nitrophenyl)penta-2,4-dienoate?
The canonical SMILES for ethyl 2-(3-nitrophenyl)penta-2,4-dienoate is C=CC=C(C(=O)OCC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-(3-nitrophenyl)penta-2,4-dienoate?
The InChIKey is IKAYWKVILQNAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-3-6-12(13(15)18-4-2)10-7-5-8-11(9-10)14(16)17/h3,5-9H,1,4H2,2H3.
What are the key properties of ethyl 2-(3-nitrophenyl)penta-2,4-dienoate?
ethyl 2-(3-nitrophenyl)penta-2,4-dienoate has a molecular weight of 247.25 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-nitrophenyl)penta-2,4-dienoate is sourced from PubChem (CID 173403161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).