3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid

C10H8FNO4 — CID 169460844

IUPAC3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO4/c1-6-7(2-3-10(13)14)4-8(11)5-9(6)12(15)16/h2-5H,1H3,(H,13,14)
InChIKeyXYMAXKYKRWWSFV-UHFFFAOYSA-N
MW225.18 g/mol
LogP2.14
Rot. Bonds3

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

3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid (PubChem CID 169460844) has the molecular formula C10H8FNO4 and a molecular weight of 225.18 g/mol. Its IUPAC name is 3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid
PubChem CID169460844
Molecular FormulaC10H8FNO4
Molecular Weight225.18 g/mol
Exact Mass225.04
IUPAC Name3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO4/c1-6-7(2-3-10(13)14)4-8(11)5-9(6)12(15)16/h2-5H,1H3,(H,13,14)
InChIKeyXYMAXKYKRWWSFV-UHFFFAOYSA-N
XLogP2.14
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid (CID 169460844) is 3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid is Cc1c(C=CC(=O)O)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid?
The InChIKey is XYMAXKYKRWWSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO4/c1-6-7(2-3-10(13)14)4-8(11)5-9(6)12(15)16/h2-5H,1H3,(H,13,14).
What are the key properties of 3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid?
3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid has a molecular weight of 225.18 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methyl-3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 169460844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).