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

C11H7F2NO6 — CID 171027626

IUPAC(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid
SMILESO=Cc1c(/C=C/C(=O)O)ccc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C11H7F2NO6/c12-11(13)20-10-7(5-15)6(2-4-9(16)17)1-3-8(10)14(18)19/h1-5,11H,(H,16,17)/b4-2+
InChIKeyAPLNYOYTNGFHLP-DUXPYHPUSA-N
MW287.17 g/mol
LogP2.11
Rot. Bonds6

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

(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid (PubChem CID 171027626) has the molecular formula C11H7F2NO6 and a molecular weight of 287.17 g/mol. Its IUPAC name is (E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid
PubChem CID171027626
Molecular FormulaC11H7F2NO6
Molecular Weight287.17 g/mol
Exact Mass287.02
IUPAC Name(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid
SMILESO=Cc1c(/C=C/C(=O)O)ccc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C11H7F2NO6/c12-11(13)20-10-7(5-15)6(2-4-9(16)17)1-3-8(10)14(18)19/h1-5,11H,(H,16,17)/b4-2+
InChIKeyAPLNYOYTNGFHLP-DUXPYHPUSA-N
XLogP2.11
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[3-(difluoromethoxy)-2-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027422
(E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 171015240
(E)-3-[2-(difluoromethoxy)-4-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027457
(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid
CID 171026495
(E)-3-[2-(difluoromethoxy)-5-methyl-4-nitrophenyl]prop-2-enoic acid
CID 171027878
(E)-3-[4-(difluoromethoxy)-2-methyl-5-nitrophenyl]prop-2-enoic acid
CID 171027758
(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
(E)-3-[5-cyano-4-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015323
4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027420
(E)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]prop-2-enoic acid
CID 171026222
6-(difluoromethoxy)-2-fluoro-3-nitrobenzaldehyde
CID 171031933

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid (CID 171027626) is (E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid is O=Cc1c(/C=C/C(=O)O)ccc([N+](=O)[O-])c1OC(F)F.
What is the InChIKey of (E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid?
The InChIKey is APLNYOYTNGFHLP-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H7F2NO6/c12-11(13)20-10-7(5-15)6(2-4-9(16)17)1-3-8(10)14(18)19/h1-5,11H,(H,16,17)/b4-2+.
What are the key properties of (E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid?
(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid has a molecular weight of 287.17 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 171027626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).