methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate

C14H10FN3O6 — CID 58880174

IUPACmethyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(-c2cc(C)cnc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O6/c1-7-3-9(13(15)16-6-7)12-10(17(20)21)4-8(14(19)24-2)5-11(12)18(22)23/h3-6H,1-2H3
InChIKeyMAIMMXPNLFFCDC-UHFFFAOYSA-N
MW335.25 g/mol
LogP2.80
Rot. Bonds4

About methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate

methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate (PubChem CID 58880174) has the molecular formula C14H10FN3O6 and a molecular weight of 335.25 g/mol. Its IUPAC name is methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate
PubChem CID58880174
Molecular FormulaC14H10FN3O6
Molecular Weight335.25 g/mol
Exact Mass335.06
IUPAC Namemethyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(-c2cc(C)cnc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10FN3O6/c1-7-3-9(13(15)16-6-7)12-10(17(20)21)4-8(14(19)24-2)5-11(12)18(22)23/h3-6H,1-2H3
InChIKeyMAIMMXPNLFFCDC-UHFFFAOYSA-N
XLogP2.80
TPSA125.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate?
The IUPAC name of methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate (CID 58880174) is methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate.
What is the SMILES notation for methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate?
The canonical SMILES for methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(-c2cc(C)cnc2F)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate?
The InChIKey is MAIMMXPNLFFCDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3O6/c1-7-3-9(13(15)16-6-7)12-10(17(20)21)4-8(14(19)24-2)5-11(12)18(22)23/h3-6H,1-2H3.
What are the key properties of methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate?
methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate has a molecular weight of 335.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-5-methyl-3-pyridinyl)-3,5-dinitrobenzoate is sourced from PubChem (CID 58880174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).