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

C17H14BrN3O2 — CID 91227642

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

4-(3-bromophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile (PubChem CID 91227642) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 4-(3-bromophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile
• PubChem CID: 91227642
• Molecular Formula: C17H14BrN3O2
• Molecular Weight: 372.22 g/mol
• Exact Mass: 371.03
• IUPAC Name: 4-(3-bromophenyl)-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(c2cccc(Br)c2)C1C#N
• InChI: InChI=1S/C17H14BrN3O2/c1-9-6-13-15(17(22)21(9)2)14(12(8-19)16(20)23-13)10-4-3-5-11(18)7-10/h3-7,12,14,20H,1-2H3/b20-16-
• InChIKey: XYHMEBYBDOLZAS-SILNSSARSA-N
• XLogP: 3.10
• TPSA: 78.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	372.22
LogP ≤ 5	3.10
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-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile?

The IUPAC name of 4-(3-bromophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile (CID 91227642) is 4-(3-bromophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile.

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

The canonical SMILES for 4-(3-bromophenyl)-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(c2cccc(Br)c2)C1C#N.

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

The InChIKey is XYHMEBYBDOLZAS-SILNSSARSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c1-9-6-13-15(17(22)21(9)2)14(12(8-19)16(20)23-13)10-4-3-5-11(18)7-10/h3-7,12,14,20H,1-2H3/b20-16-.

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

4-(3-bromophenyl)-2-imino-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile has a molecular weight of 372.22 g/mol, XLogP of 3.10, 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-6,7-dimethyl-5-oxo-3,4-dihydropyrano[3,2-c]pyridine-3-carbonitrile is sourced from PubChem (CID 91227642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).