ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate

C11H9F2NO4 — CID 11708669

IUPACethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(F)=C(/F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9F2NO4/c1-2-18-11(15)10(13)9(12)7-4-3-5-8(6-7)14(16)17/h3-6H,2H2,1H3/b10-9-
InChIKeyHYPJPUPHDIXZNH-KTKRTIGZSA-N
MW257.19 g/mol
LogP2.77
Rot. Bonds4

About ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate

ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate (PubChem CID 11708669) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
PubChem CID11708669
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Nameethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)/C(F)=C(/F)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H9F2NO4/c1-2-18-11(15)10(13)9(12)7-4-3-5-8(6-7)14(16)17/h3-6H,2H2,1H3/b10-9-
InChIKeyHYPJPUPHDIXZNH-KTKRTIGZSA-N
XLogP2.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 52.77
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'}

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Related Compounds

ethyl 2-(3-nitrophenyl)penta-2,4-dienoate
CID 173403161
bis[(Z)-3-(3-nitrophenyl)but-2-enyl] carbonate
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ethyl (Z)-3-(3-nitrophenyl)-4-oxopent-2-enoate
CID 19857193
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
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ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
CID 51057146
ethyl (E)-3-amino-3-(3-nitrophenyl)-2-thiocyanatoprop-2-enoate
CID 135079062
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
ethyl (2E)-2-[(3-nitrophenyl)hydrazinylidene]propanoate
CID 5357576
ethyl 3-hydroxy-2-[(3-nitrophenyl)diazenyl]but-2-enoate
CID 135525741
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CID 137126505

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate (CID 11708669) is ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate is CCOC(=O)/C(F)=C(/F)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate?
The InChIKey is HYPJPUPHDIXZNH-KTKRTIGZSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-2-18-11(15)10(13)9(12)7-4-3-5-8(6-7)14(16)17/h3-6H,2H2,1H3/b10-9-.
What are the key properties of ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate?
ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate has a molecular weight of 257.19 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2,3-difluoro-3-(3-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 11708669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).