4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile

C17H13BrFN3O2 — CID 91605997

About 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile

4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 91605997) has the molecular formula C17H13BrFN3O2 and a molecular weight of 390.21 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 91605997
• Molecular Formula: C17H13BrFN3O2
• Molecular Weight: 390.21 g/mol
• Exact Mass: 389.02
• IUPAC Name: 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile
• SMILES: [H]/N=C1\Oc2cc(C)n(C)c(=O)c2C(c2ccc(F)c(Br)c2)C1C#N
• InChI: InChI=1S/C17H13BrFN3O2/c1-8-5-13-15(17(23)22(8)2)14(10(7-20)16(21)24-13)9-3-4-12(19)11(18)6-9/h3-6,10,14,21H,1-2H3/b21-16-
• InChIKey: BAIZYKTWJJWPKU-PGMHBOJBSA-N
• XLogP: 3.24
• TPSA: 78.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.21
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile (CID 91605997) is 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile.

What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile is [H]/N=C1\Oc2cc(C)n(C)c(=O)c2C(c2ccc(F)c(Br)c2)C1C#N.

What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The InChIKey is BAIZYKTWJJWPKU-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H13BrFN3O2/c1-8-5-13-15(17(23)22(8)2)14(10(7-20)16(21)24-13)9-3-4-12(19)11(18)6-9/h3-6,10,14,21H,1-2H3/b21-16-.

What are the key properties of 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 390.21 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-4-fluorophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 91605997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).