3-fluoro-4-methyl-5-(nitromethyl)benzoic acid

C9H8FNO4 — CID 174622249

IUPAC3-fluoro-4-methyl-5-(nitromethyl)benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1C[N+](=O)[O-]
InChIInChI=1S/C9H8FNO4/c1-5-7(4-11(14)15)2-6(9(12)13)3-8(5)10/h2-3H,4H2,1H3,(H,12,13)
InChIKeyQUNSWYWNPOLYGF-UHFFFAOYSA-N
MW213.16 g/mol
LogP1.61
Rot. Bonds3

About 3-fluoro-4-methyl-5-(nitromethyl)benzoic acid

3-fluoro-4-methyl-5-(nitromethyl)benzoic acid (PubChem CID 174622249) has the molecular formula C9H8FNO4 and a molecular weight of 213.16 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-(nitromethyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-(nitromethyl)benzoic acid
PubChem CID174622249
Molecular FormulaC9H8FNO4
Molecular Weight213.16 g/mol
Exact Mass213.04
IUPAC Name3-fluoro-4-methyl-5-(nitromethyl)benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1C[N+](=O)[O-]
InChIInChI=1S/C9H8FNO4/c1-5-7(4-11(14)15)2-6(9(12)13)3-8(5)10/h2-3H,4H2,1H3,(H,12,13)
InChIKeyQUNSWYWNPOLYGF-UHFFFAOYSA-N
XLogP1.61
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.16
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-4-methyl-5-(nitromethyl)benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-(nitromethyl)benzoic acid (CID 174622249) is 3-fluoro-4-methyl-5-(nitromethyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-(nitromethyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-(nitromethyl)benzoic acid is Cc1c(F)cc(C(=O)O)cc1C[N+](=O)[O-].
What is the InChIKey of 3-fluoro-4-methyl-5-(nitromethyl)benzoic acid?
The InChIKey is QUNSWYWNPOLYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO4/c1-5-7(4-11(14)15)2-6(9(12)13)3-8(5)10/h2-3H,4H2,1H3,(H,12,13).
What are the key properties of 3-fluoro-4-methyl-5-(nitromethyl)benzoic acid?
3-fluoro-4-methyl-5-(nitromethyl)benzoic acid has a molecular weight of 213.16 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-(nitromethyl)benzoic acid is sourced from PubChem (CID 174622249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).