diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate

C14H14FNO6 — CID 139910654

IUPACdiethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc(F)ccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C14H14FNO6/c1-3-21-13(17)11(14(18)22-4-2)8-9-7-10(15)5-6-12(9)16(19)20/h5-8H,3-4H2,1-2H3
InChIKeyIKIOEYAFHKFLFB-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.24
Rot. Bonds6

About diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate

diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate (PubChem CID 139910654) has the molecular formula C14H14FNO6 and a molecular weight of 311.27 g/mol. Its IUPAC name is diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
PubChem CID139910654
Molecular FormulaC14H14FNO6
Molecular Weight311.27 g/mol
Exact Mass311.08
IUPAC Namediethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cc(F)ccc1[N+](=O)[O-])C(=O)OCC
InChIInChI=1S/C14H14FNO6/c1-3-21-13(17)11(14(18)22-4-2)8-9-7-10(15)5-6-12(9)16(19)20/h5-8H,3-4H2,1-2H3
InChIKeyIKIOEYAFHKFLFB-UHFFFAOYSA-N
XLogP2.24
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

diethyl 2-[(4,5-difluoro-2-nitrophenyl)methylidene]propanedioate
CID 57015316
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379
ethyl 2-fluoro-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 175399041
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
ethyl (E)-2-benzoyl-3-(2-nitrophenyl)prop-2-enoate
CID 6421997
potassium;diethyl 2-[(4-chloro-2-nitrophenyl)methylidene]propanedioate;hydrogen carbonate
CID 159738810
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
diethyl 2-[(2-bromo-4-nitrophenyl)methylidene]propanedioate
CID 151101230
ethyl (Z)-2-fluoro-3-(2-nitrophenyl)prop-2-enoate
CID 121222967
ethyl (E)-2-(cyanomethyl)-3-(5-methoxy-2-nitrophenyl)prop-2-enoate
CID 140636434
diethyl 2-[(2-bromo-6-nitrophenyl)methylidene]propanedioate
CID 167510740
ethyl 3-(5-fluoro-2-nitroanilino)-3-oxopropanoate
CID 58328051

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate (CID 139910654) is diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate is CCOC(=O)C(=Cc1cc(F)ccc1[N+](=O)[O-])C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate?
The InChIKey is IKIOEYAFHKFLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FNO6/c1-3-21-13(17)11(14(18)22-4-2)8-9-7-10(15)5-6-12(9)16(19)20/h5-8H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate?
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate has a molecular weight of 311.27 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate is sourced from PubChem (CID 139910654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).