N-(6-bromo-7-methylisoquinolin-3-yl)formamide

C₁₁H₉BrN₂O — CID 163277837

About N-(6-bromo-7-methylisoquinolin-3-yl)formamide

N-(6-bromo-7-methylisoquinolin-3-yl)formamide (PubChem CID 163277837) has the molecular formula C₁₁H₉BrN₂O and a molecular weight of 265.11 g/mol. Its IUPAC name is N-(6-bromo-7-methylisoquinolin-3-yl)formamide.

Molecular Properties

• Compound Name: N-(6-bromo-7-methylisoquinolin-3-yl)formamide
• PubChem CID: 163277837
• Molecular Formula: C₁₁H₉BrN₂O
• Molecular Weight: 265.11 g/mol
• Exact Mass: 263.99
• IUPAC Name: N-(6-bromo-7-methylisoquinolin-3-yl)formamide
• SMILES: Cc1cc2cnc(NC=O)cc2cc1Br
• InChI: InChI=1S/C11H9BrN2O/c1-7-2-9-5-13-11(14-6-15)4-8(9)3-10(7)12/h2-6H,1H3,(H,13,14,15)
• InChIKey: SPTIVPZPAOEQQJ-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 41.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	265.11
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-7-methylisoquinolin-3-yl)formamide?

The IUPAC name of N-(6-bromo-7-methylisoquinolin-3-yl)formamide (CID 163277837) is N-(6-bromo-7-methylisoquinolin-3-yl)formamide.

What is the SMILES notation for N-(6-bromo-7-methylisoquinolin-3-yl)formamide?

The canonical SMILES for N-(6-bromo-7-methylisoquinolin-3-yl)formamide is Cc1cc2cnc(NC=O)cc2cc1Br.

What is the InChIKey of N-(6-bromo-7-methylisoquinolin-3-yl)formamide?

The InChIKey is SPTIVPZPAOEQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O/c1-7-2-9-5-13-11(14-6-15)4-8(9)3-10(7)12/h2-6H,1H3,(H,13,14,15).

What are the key properties of N-(6-bromo-7-methylisoquinolin-3-yl)formamide?

N-(6-bromo-7-methylisoquinolin-3-yl)formamide has a molecular weight of 265.11 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-7-methylisoquinolin-3-yl)formamide is sourced from PubChem (CID 163277837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163277837 — identifiers, structure, computed properties (public domain)

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