ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate

C11H9F2NO4 — CID 169480851

IUPACethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H9F2NO4/c1-2-18-11(15)4-3-7-5-10(14(16)17)9(13)6-8(7)12/h3-6H,2H2,1H3
InChIKeyJDRJLPKUISFAED-UHFFFAOYSA-N
MW257.19 g/mol
LogP2.45
Rot. Bonds4

About ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate

ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate (PubChem CID 169480851) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
PubChem CID169480851
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Nameethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
SMILESCCOC(=O)C=Cc1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C11H9F2NO4/c1-2-18-11(15)4-3-7-5-10(14(16)17)9(13)6-8(7)12/h3-6H,2H2,1H3
InChIKeyJDRJLPKUISFAED-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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

4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
ethyl 3-(4-amino-3-fluoro-5-nitrophenyl)prop-2-enoate
CID 169480797
ethyl (E)-3-(2-fluoro-6-nitrophenyl)prop-2-enoate
CID 163353636
ethyl (E)-3-(2,5-difluoro-4-methoxyphenyl)prop-2-enoate
CID 59760132
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
ethyl 5-(2-fluoro-5-nitrophenyl)penta-2,4-dienoate
CID 114193746
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728
ethyl 3-(2,4-dimethyl-6-nitrophenyl)prop-2-enoate
CID 169481204
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
ethyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 169480514

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate (CID 169480851) is ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate is CCOC(=O)C=Cc1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate?
The InChIKey is JDRJLPKUISFAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-2-18-11(15)4-3-7-5-10(14(16)17)9(13)6-8(7)12/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate?
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate has a molecular weight of 257.19 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 169480851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).