(E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid

C11H6F2N2O5 — CID 171015240

IUPAC(E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid
SMILESN#Cc1ccc(/C=C/C(=O)O)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H6F2N2O5/c12-11(13)20-10-6(3-4-8(16)17)1-2-7(5-14)9(10)15(18)19/h1-4,11H,(H,16,17)/b4-3+
InChIKeyZXEYNBOPSSONMI-ONEGZZNKSA-N
MW284.17 g/mol
LogP2.17
Rot. Bonds5

About (E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid

(E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid (PubChem CID 171015240) has the molecular formula C11H6F2N2O5 and a molecular weight of 284.17 g/mol. Its IUPAC name is (E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid
PubChem CID171015240
Molecular FormulaC11H6F2N2O5
Molecular Weight284.17 g/mol
Exact Mass284.02
IUPAC Name(E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid
SMILESN#Cc1ccc(/C=C/C(=O)O)c(OC(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C11H6F2N2O5/c12-11(13)20-10-6(3-4-8(16)17)1-2-7(5-14)9(10)15(18)19/h1-4,11H,(H,16,17)/b4-3+
InChIKeyZXEYNBOPSSONMI-ONEGZZNKSA-N
XLogP2.17
TPSA113.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-3-[5-cyano-3-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015241
(E)-3-(4-cyano-3-formyl-2-nitrophenyl)prop-2-enoic acid
CID 171018017
(E)-3-[5-cyano-4-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015323
(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid
CID 171027626
(E)-3-[3-cyano-6-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011399
(E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid
CID 170996262
(E)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]prop-2-enoic acid
CID 171026222
ethyl 2-[4-cyano-3-(difluoromethoxy)-2-nitrophenyl]acetate
CID 134654800
(E)-3-(3-cyano-2-formyl-6-nitrophenyl)prop-2-enoic acid
CID 171018896
(E)-3-[3-cyano-4-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011272
2-[3-cyano-2-(difluoromethoxy)-6-formylphenyl]-2-hydroxyacetic acid
CID 171014865
(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid
CID 171026495

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid (CID 171015240) is (E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid is N#Cc1ccc(/C=C/C(=O)O)c(OC(F)F)c1[N+](=O)[O-].
What is the InChIKey of (E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid?
The InChIKey is ZXEYNBOPSSONMI-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H6F2N2O5/c12-11(13)20-10-6(3-4-8(16)17)1-2-7(5-14)9(10)15(18)19/h1-4,11H,(H,16,17)/b4-3+.
What are the key properties of (E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid?
(E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid has a molecular weight of 284.17 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 171015240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).