[2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

C27H23FN2O6S — CID 68924080

About [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate

[2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (PubChem CID 68924080) has the molecular formula C27H23FN2O6S and a molecular weight of 522.55 g/mol. Its IUPAC name is [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

Molecular Properties

• Compound Name: [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
• PubChem CID: 68924080
• Molecular Formula: C27H23FN2O6S
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.13
• IUPAC Name: [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate
• SMILES: CC1=C(CC(=O)Oc2ccc(CO[N+](=O)[O-])nc2C)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1
• InChI: InChI=1S/C27H23FN2O6S/c1-16-23(12-18-4-8-21(9-5-18)37(3)34)22-10-6-19(28)13-25(22)24(16)14-27(31)36-26-11-7-20(29-17(26)2)15-35-30(32)33/h4-13H,14-15H2,1-3H3
• InChIKey: MPKIXMHTHAKSKO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 108.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The IUPAC name of [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate (CID 68924080) is [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate.

What is the SMILES notation for [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The canonical SMILES for [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is CC1=C(CC(=O)Oc2ccc(CO[N+](=O)[O-])nc2C)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1.

What is the InChIKey of [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

The InChIKey is MPKIXMHTHAKSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O6S/c1-16-23(12-18-4-8-21(9-5-18)37(3)34)22-10-6-19(28)13-25(22)24(16)14-27(31)36-26-11-7-20(29-17(26)2)15-35-30(32)33/h4-13H,14-15H2,1-3H3.

What are the key properties of [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate?

[2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate has a molecular weight of 522.55 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-6-(nitrooxymethyl)-3-pyridinyl] 2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetate is sourced from PubChem (CID 68924080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).