7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one

C₁₈H₁₅FN₂O₅ — CID 60518431

About 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one

7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 60518431) has the molecular formula C₁₈H₁₅FN₂O₅ and a molecular weight of 358.33 g/mol. Its IUPAC name is 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one
• PubChem CID: 60518431
• Molecular Formula: C₁₈H₁₅FN₂O₅
• Molecular Weight: 358.33 g/mol
• Exact Mass: 358.10
• IUPAC Name: 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one
• SMILES: Cc1c(OCC(=O)c2cc3c(cc2F)NC(=O)CC3)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C18H15FN2O5/c1-10-15(21(24)25)3-2-4-17(10)26-9-16(22)12-7-11-5-6-18(23)20-14(11)8-13(12)19/h2-4,7-8H,5-6,9H2,1H3,(H,20,23)
• InChIKey: XBBVMTWINXYBFS-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 98.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.33
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one?

The IUPAC name of 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one (CID 60518431) is 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one.

What is the SMILES notation for 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one?

The canonical SMILES for 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one is Cc1c(OCC(=O)c2cc3c(cc2F)NC(=O)CC3)cccc1[N+](=O)[O-].

What is the InChIKey of 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one?

The InChIKey is XBBVMTWINXYBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5/c1-10-15(21(24)25)3-2-4-17(10)26-9-16(22)12-7-11-5-6-18(23)20-14(11)8-13(12)19/h2-4,7-8H,5-6,9H2,1H3,(H,20,23).

What are the key properties of 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one?

7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 358.33 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[2-(2-methyl-3-nitrophenoxy)acetyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 60518431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 60518431 — identifiers, structure, computed properties (public domain)

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