(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid

C10H6F3NO5 — CID 171026495

IUPAC(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])c(F)cc1OC(F)F
InChIInChI=1S/C10H6F3NO5/c11-6-4-8(19-10(12)13)5(1-2-9(15)16)3-7(6)14(17)18/h1-4,10H,(H,15,16)/b2-1+
InChIKeyIBDGVKQBFFCXNB-OWOJBTEDSA-N
MW277.15 g/mol
LogP2.43
Rot. Bonds5

About (E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid

(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid (PubChem CID 171026495) has the molecular formula C10H6F3NO5 and a molecular weight of 277.15 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid
PubChem CID171026495
Molecular FormulaC10H6F3NO5
Molecular Weight277.15 g/mol
Exact Mass277.02
IUPAC Name(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc([N+](=O)[O-])c(F)cc1OC(F)F
InChIInChI=1S/C10H6F3NO5/c11-6-4-8(19-10(12)13)5(1-2-9(15)16)3-7(6)14(17)18/h1-4,10H,(H,15,16)/b2-1+
InChIKeyIBDGVKQBFFCXNB-OWOJBTEDSA-N
XLogP2.43
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.15
LogP ≤ 52.43
H-Bond Donors ≤ 51
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

(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-[5-cyano-4-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015323
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
CID 103693996
(E)-3-[3-(difluoromethoxy)-2-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027422
1-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]ethanone
CID 171031879
(E)-3-[2-(difluoromethoxy)-4-formyl-6-nitrophenyl]prop-2-enoic acid
CID 171027457
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 169460868
(E)-3-[3-(difluoromethoxy)-2-formyl-4-nitrophenyl]prop-2-enoic acid
CID 171027626
1-(difluoromethoxy)-4,5-difluoro-2-nitrobenzene
CID 118835888
(E)-3-[5-cyano-3-(difluoromethoxy)-2-nitrophenyl]prop-2-enoic acid
CID 171015241
(E)-3-[5-(difluoromethoxy)-4-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026225

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid (CID 171026495) is (E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc([N+](=O)[O-])c(F)cc1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid?
The InChIKey is IBDGVKQBFFCXNB-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H6F3NO5/c11-6-4-8(19-10(12)13)5(1-2-9(15)16)3-7(6)14(17)18/h1-4,10H,(H,15,16)/b2-1+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid?
(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid has a molecular weight of 277.15 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid is sourced from PubChem (CID 171026495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).