ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate

C9H10FNO4 — CID 143031734

IUPACethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate
SMILESC=C(F)/C(=C\C(=C)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C9H10FNO4/c1-4-15-9(12)8(7(3)10)5-6(2)11(13)14/h5H,2-4H2,1H3/b8-5+
InChIKeyHISPLJPDKZKBSO-VMPITWQZSA-N
MW215.18 g/mol
LogP1.75
Rot. Bonds5

About ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate

ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate (PubChem CID 143031734) has the molecular formula C9H10FNO4 and a molecular weight of 215.18 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate
PubChem CID143031734
Molecular FormulaC9H10FNO4
Molecular Weight215.18 g/mol
Exact Mass215.06
IUPAC Nameethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate
SMILESC=C(F)/C(=C\C(=C)[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C9H10FNO4/c1-4-15-9(12)8(7(3)10)5-6(2)11(13)14/h5H,2-4H2,1H3/b8-5+
InChIKeyHISPLJPDKZKBSO-VMPITWQZSA-N
XLogP1.75
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 51.75
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'}

Analyze ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate 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

5-Fluoro-5-nitro-benzoic acid methyl ester
CID 66909150
methyl 4-fluoro-4-[(E)-2-nitroprop-1-enyl]cyclohexa-1,5-diene-1-carboxylate
CID 70524176
Methyl 4-fluoro-4-(2-nitroprop-1-enyl)cyclohexa-1,5-diene-1-carboxylate
CID 70524178
[(1Z,3E,5Z)-1-fluoro-2-methoxycarbonylhepta-1,3,5-trien-4-yl]-methoxy-oxoazanium
CID 88588790
methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate
CID 143293851
(3,5-Difluoro-4-nitrocyclohepta-2,4,6-trien-1-yl) 2-methylprop-2-enoate
CID 144336742
Methyl 4-fluoro-4-nitrocyclohexa-1,5-diene-1-carboxylate
CID 152508607
Methyl 4-fluoro-5-nitrocyclohexa-1,5-diene-1-carboxylate
CID 163949517
methyl (2Z,3E,5Z)-5-(1-fluoroethyl)-3-nitro-6-nitroso-2-propylidenehepta-3,5-dienoate
CID 167079863
Methyl 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
CID 143386813
Magnesium;ethyl 3-nitrobenzene-4-ide-1-carboxylate;chloride
CID 12169635
ethyl (2Z,4E)-2,6-dimethyl-3,5-dinitrohepta-2,4,6-trienoate
CID 89071271

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate?
The IUPAC name of ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate (CID 143031734) is ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate?
The canonical SMILES for ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate is C=C(F)/C(=C\C(=C)[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate?
The InChIKey is HISPLJPDKZKBSO-VMPITWQZSA-N. The full InChI is InChI=1S/C9H10FNO4/c1-4-15-9(12)8(7(3)10)5-6(2)11(13)14/h5H,2-4H2,1H3/b8-5+.
What are the key properties of ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate?
ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate has a molecular weight of 215.18 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate is sourced from PubChem (CID 143031734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).