6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde

C19H12Cl3N3O2 — CID 174571813

About 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde

6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde (PubChem CID 174571813) has the molecular formula C19H12Cl3N3O2 and a molecular weight of 420.68 g/mol. Its IUPAC name is 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

Molecular Properties

• Compound Name: 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
• PubChem CID: 174571813
• Molecular Formula: C19H12Cl3N3O2
• Molecular Weight: 420.68 g/mol
• Exact Mass: 419.00
• IUPAC Name: 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde
• SMILES: Cc1cc(Cl)cc2c1N=C(c1ccc(Cl)n1-c1ncccc1Cl)OC2C=O
• InChI: InChI=1S/C19H12Cl3N3O2/c1-10-7-11(20)8-12-15(9-26)27-19(24-17(10)12)14-4-5-16(22)25(14)18-13(21)3-2-6-23-18/h2-9,15H,1H3
• InChIKey: JVASIWZMAAOQGG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.68
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?

The IUPAC name of 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde (CID 174571813) is 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde.

What is the SMILES notation for 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?

The canonical SMILES for 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde is Cc1cc(Cl)cc2c1N=C(c1ccc(Cl)n1-c1ncccc1Cl)OC2C=O.

What is the InChIKey of 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?

The InChIKey is JVASIWZMAAOQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl3N3O2/c1-10-7-11(20)8-12-15(9-26)27-19(24-17(10)12)14-4-5-16(22)25(14)18-13(21)3-2-6-23-18/h2-9,15H,1H3.

What are the key properties of 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde?

6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde has a molecular weight of 420.68 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[5-chloro-1-(3-chloro-2-pyridinyl)pyrrol-2-yl]-8-methyl-4H-3,1-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174571813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).