(E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid

C10H6FNO5 — CID 171015121

IUPAC(E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid
SMILESO=Cc1cc(/C=C/C(=O)O)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H6FNO5/c11-8-4-6(1-2-9(14)15)3-7(5-13)10(8)12(16)17/h1-5H,(H,14,15)/b2-1+
InChIKeyOIURTGSQLKWFSZ-OWOJBTEDSA-N
MW239.16 g/mol
LogP1.64
Rot. Bonds4

About (E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid

(E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid (PubChem CID 171015121) has the molecular formula C10H6FNO5 and a molecular weight of 239.16 g/mol. Its IUPAC name is (E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid
PubChem CID171015121
Molecular FormulaC10H6FNO5
Molecular Weight239.16 g/mol
Exact Mass239.02
IUPAC Name(E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid
SMILESO=Cc1cc(/C=C/C(=O)O)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C10H6FNO5/c11-8-4-6(1-2-9(14)15)3-7(5-13)10(8)12(16)17/h1-5H,(H,14,15)/b2-1+
InChIKeyOIURTGSQLKWFSZ-OWOJBTEDSA-N
XLogP1.64
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.16
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 163846327
5-(3-chloroprop-1-enyl)-1,3-difluoro-2-nitrobenzene
CID 169477951
(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
CID 126715279
4-(3,5-difluoro-4-nitrophenyl)but-3-en-1-ol
CID 170477214
(E)-3-(3-cyano-5-methyl-4-nitrophenyl)prop-2-enoic acid
CID 170996210
4-(3,5-difluoro-4-nitrophenyl)but-3-enamide
CID 170798572
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 169460868
(E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 14049929
(E)-3-(3-fluoro-5-formyl-2-methoxyphenyl)prop-2-enoic acid
CID 171009921
(E)-3-(3-chloro-5-nitrophenyl)prop-2-enoic acid
CID 21404179
(E)-3-(2-cyano-5-formyl-3-nitrophenyl)prop-2-enoic acid
CID 171018136

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid (CID 171015121) is (E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid is O=Cc1cc(/C=C/C(=O)O)cc(F)c1[N+](=O)[O-].
What is the InChIKey of (E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid?
The InChIKey is OIURTGSQLKWFSZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H6FNO5/c11-8-4-6(1-2-9(14)15)3-7(5-13)10(8)12(16)17/h1-5H,(H,14,15)/b2-1+.
What are the key properties of (E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid?
(E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid has a molecular weight of 239.16 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-5-formyl-4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 171015121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).