ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate

C11H10FNO4 — CID 169480658

IUPACethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10FNO4/c1-2-17-11(14)4-3-8-5-9(12)7-10(6-8)13(15)16/h3-7H,2H2,1H3
InChIKeyVDSLCGQUYMRHDG-UHFFFAOYSA-N
MW239.20 g/mol
LogP2.31
Rot. Bonds4

About ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate

ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate (PubChem CID 169480658) has the molecular formula C11H10FNO4 and a molecular weight of 239.20 g/mol. Its IUPAC name is ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
PubChem CID169480658
Molecular FormulaC11H10FNO4
Molecular Weight239.20 g/mol
Exact Mass239.06
IUPAC Nameethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H10FNO4/c1-2-17-11(14)4-3-8-5-9(12)7-10(6-8)13(15)16/h3-7H,2H2,1H3
InChIKeyVDSLCGQUYMRHDG-UHFFFAOYSA-N
XLogP2.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.20
LogP ≤ 52.31
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 (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
dichlorotin;methane;methyl (E)-3-(3-amino-5-fluorophenyl)prop-2-enoate;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate
CID 158619347
1-bromo-3-fluoro-5-nitrobenzene;methyl (E)-3-(3-fluoro-5-nitrophenyl)prop-2-enoate;methyl prop-2-enoate
CID 159284489
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl (E)-3-[3,5-difluoro-4-(hydroxymethyl)phenyl]prop-2-enoate
CID 118464785
ethyl (E)-3-[3,5-dimethyl-4-[(5-nitro-2-pyridinyl)oxy]phenyl]prop-2-enoate
CID 86673387
ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate
CID 114193746

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate (CID 169480658) is ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate is CCOC(=O)C=Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate?
The InChIKey is VDSLCGQUYMRHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4/c1-2-17-11(14)4-3-8-5-9(12)7-10(6-8)13(15)16/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate?
ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate has a molecular weight of 239.20 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-fluoro-5-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 169480658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).