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

C9H6FNO5 — CID 169460868

IUPAC3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc([N+](=O)[O-])c(O)cc1F
InChIInChI=1S/C9H6FNO5/c10-6-4-8(12)7(11(15)16)3-5(6)1-2-9(13)14/h1-4,12H,(H,13,14)
InChIKeyVPJNYBDSALIHOX-UHFFFAOYSA-N
MW227.15 g/mol
LogP1.54
Rot. Bonds3

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

3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid (PubChem CID 169460868) has the molecular formula C9H6FNO5 and a molecular weight of 227.15 g/mol. Its IUPAC name is 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
PubChem CID169460868
Molecular FormulaC9H6FNO5
Molecular Weight227.15 g/mol
Exact Mass227.02
IUPAC Name3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc([N+](=O)[O-])c(O)cc1F
InChIInChI=1S/C9H6FNO5/c10-6-4-8(12)7(11(15)16)3-5(6)1-2-9(13)14/h1-4,12H,(H,13,14)
InChIKeyVPJNYBDSALIHOX-UHFFFAOYSA-N
XLogP1.54
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.15
LogP ≤ 51.54
H-Bond Donors ≤ 52
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

3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enamide
CID 169482372
(E)-3-(5-bromo-2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 131239834
(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid
CID 171026495
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
(Z)-3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoic acid
CID 10105070
3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 602317
(Z)-3-(5-chloro-2-nitrophenyl)prop-2-enoic acid
CID 97115039
3-(2-hydroxy-3-nitrophenyl)prop-2-enoic acid
CID 53401649
(E)-3-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171000296
3-(4-bromo-2,5-difluorophenyl)prop-2-enoic acid
CID 86715127
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
(E)-3-[4,5-bis(hydroxymethyl)-2-nitrophenyl]prop-2-enoic acid
CID 59584488

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid (CID 169460868) is 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid is O=C(O)C=Cc1cc([N+](=O)[O-])c(O)cc1F.
What is the InChIKey of 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid?
The InChIKey is VPJNYBDSALIHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNO5/c10-6-4-8(12)7(11(15)16)3-5(6)1-2-9(13)14/h1-4,12H,(H,13,14).
What are the key properties of 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid?
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid has a molecular weight of 227.15 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 169460868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).