4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile

C20H14BrN3O2 — CID 90772893

About 4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile

4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile (PubChem CID 90772893) has the molecular formula C20H14BrN3O2 and a molecular weight of 408.26 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
• PubChem CID: 90772893
• Molecular Formula: C20H14BrN3O2
• Molecular Weight: 408.26 g/mol
• Exact Mass: 407.03
• IUPAC Name: 4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile
• SMILES: [H]/N=C1\Oc2c(c(=O)n(C)c3ccccc23)C(c2cccc(Br)c2)C1C#N
• InChI: InChI=1S/C20H14BrN3O2/c1-24-15-8-3-2-7-13(15)18-17(20(24)25)16(14(10-22)19(23)26-18)11-5-4-6-12(21)9-11/h2-9,14,16,23H,1H3/b23-19-
• InChIKey: OZWUUWZXGTXDMN-NMWGTECJSA-N
• XLogP: 3.94
• TPSA: 78.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.26
LogP ≤ 5	3.94
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-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?

The IUPAC name of 4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile (CID 90772893) is 4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile.

What is the SMILES notation for 4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?

The canonical SMILES for 4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile is [H]/N=C1\Oc2c(c(=O)n(C)c3ccccc23)C(c2cccc(Br)c2)C1C#N.

What is the InChIKey of 4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?

The InChIKey is OZWUUWZXGTXDMN-NMWGTECJSA-N. The full InChI is InChI=1S/C20H14BrN3O2/c1-24-15-8-3-2-7-13(15)18-17(20(24)25)16(14(10-22)19(23)26-18)11-5-4-6-12(21)9-11/h2-9,14,16,23H,1H3/b23-19-.

What are the key properties of 4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile?

4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile has a molecular weight of 408.26 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-2-imino-6-methyl-5-oxo-3,4-dihydropyrano[3,2-c]quinoline-3-carbonitrile is sourced from PubChem (CID 90772893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).