methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate

C13H9FN2O4 — CID 104739498

IUPACmethyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-c2ccncc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9FN2O4/c1-20-13(17)8-2-3-10(12(6-8)16(18)19)9-4-5-15-7-11(9)14/h2-7H,1H3
InChIKeyGYXUTOVDCYDZKK-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.58
Rot. Bonds3

About methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate

methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate (PubChem CID 104739498) has the molecular formula C13H9FN2O4 and a molecular weight of 276.22 g/mol. Its IUPAC name is methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate
PubChem CID104739498
Molecular FormulaC13H9FN2O4
Molecular Weight276.22 g/mol
Exact Mass276.05
IUPAC Namemethyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate
SMILESCOC(=O)c1ccc(-c2ccncc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H9FN2O4/c1-20-13(17)8-2-3-10(12(6-8)16(18)19)9-4-5-15-7-11(9)14/h2-7H,1H3
InChIKeyGYXUTOVDCYDZKK-UHFFFAOYSA-N
XLogP2.58
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate?
The IUPAC name of methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate (CID 104739498) is methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate.
What is the SMILES notation for methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate?
The canonical SMILES for methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate is COC(=O)c1ccc(-c2ccncc2F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate?
The InChIKey is GYXUTOVDCYDZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2O4/c1-20-13(17)8-2-3-10(12(6-8)16(18)19)9-4-5-15-7-11(9)14/h2-7H,1H3.
What are the key properties of methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate?
methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate has a molecular weight of 276.22 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-4-pyridinyl)-3-nitrobenzoate is sourced from PubChem (CID 104739498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).