methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate

C10H11F2NO4 — CID 143293851

IUPACmethyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate
SMILESC=C/C(F)=C\C(C(=O)OC)=C(/C(C)F)[N+](=O)[O-]
InChIInChI=1S/C10H11F2NO4/c1-4-7(12)5-8(10(14)17-3)9(6(2)11)13(15)16/h4-6H,1H2,2-3H3/b7-5+,9-8-
InChIKeyOSIPBSHMGDNVBI-WGKMIZOUSA-N
MW247.20 g/mol
LogP2.09
Rot. Bonds5

About methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate

methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate (PubChem CID 143293851) has the molecular formula C10H11F2NO4 and a molecular weight of 247.20 g/mol. Its IUPAC name is methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate
PubChem CID143293851
Molecular FormulaC10H11F2NO4
Molecular Weight247.20 g/mol
Exact Mass247.07
IUPAC Namemethyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate
SMILESC=C/C(F)=C\C(C(=O)OC)=C(/C(C)F)[N+](=O)[O-]
InChIInChI=1S/C10H11F2NO4/c1-4-7(12)5-8(10(14)17-3)9(6(2)11)13(15)16/h4-6H,1H2,2-3H3/b7-5+,9-8-
InChIKeyOSIPBSHMGDNVBI-WGKMIZOUSA-N
XLogP2.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.20
LogP ≤ 52.09
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

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 2,4-difluoro-4-nitrocyclohexa-1,5-diene-1-carboxylate
CID 142618953
ethyl (2Z)-2-(1-fluoroethenyl)-4-nitropenta-2,4-dienoate
CID 143031734
(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 5-fluoro-6-nitrocyclohepta-1,6-diene-1-carboxylate
CID 143386813
Methyl 4-nitrobenzene-5-ide-1-carboxylate;yttrium
CID 59695266
ethyl (2Z,3E)-4-methyl-3-nitro-2-(1-nitroethylidene)hexa-3,5-dienoate
CID 89071267

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate?
The IUPAC name of methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate (CID 143293851) is methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate.
What is the SMILES notation for methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate?
The canonical SMILES for methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate is C=C/C(F)=C\C(C(=O)OC)=C(/C(C)F)[N+](=O)[O-].
What is the InChIKey of methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate?
The InChIKey is OSIPBSHMGDNVBI-WGKMIZOUSA-N. The full InChI is InChI=1S/C10H11F2NO4/c1-4-7(12)5-8(10(14)17-3)9(6(2)11)13(15)16/h4-6H,1H2,2-3H3/b7-5+,9-8-.
What are the key properties of methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate?
methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate has a molecular weight of 247.20 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,3E)-4-fluoro-2-(2-fluoro-1-nitropropylidene)hexa-3,5-dienoate is sourced from PubChem (CID 143293851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).