2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane

C21H18BrN3O4 — CID 158420909

About 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane

2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane (PubChem CID 158420909) has the molecular formula C21H18BrN3O4 and a molecular weight of 456.30 g/mol. Its IUPAC name is 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane.

Molecular Properties

• Compound Name: 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane
• PubChem CID: 158420909
• Molecular Formula: C21H18BrN3O4
• Molecular Weight: 456.30 g/mol
• Exact Mass: 455.05
• IUPAC Name: 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane
• SMILES: C.COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(N)cc32)cc1Br
• InChI: InChI=1S/C20H14BrN3O4.CH4/c1-26-15-4-2-9(6-13(15)21)16-12(8-22)19(24)28-18-11-7-10(23)3-5-14(11)27-20(25)17(16)18;/h2-7,16H,23-24H2,1H3;1H4
• InChIKey: HAMCFHVOTSSGRA-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 124.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.30
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane?

The IUPAC name of 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane (CID 158420909) is 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane.

What is the SMILES notation for 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane?

The canonical SMILES for 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane is C.COc1ccc(C2C(C#N)=C(N)Oc3c2c(=O)oc2ccc(N)cc32)cc1Br.

What is the InChIKey of 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane?

The InChIKey is HAMCFHVOTSSGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O4.CH4/c1-26-15-4-2-9(6-13(15)21)16-12(8-22)19(24)28-18-11-7-10(23)3-5-14(11)27-20(25)17(16)18;/h2-7,16H,23-24H2,1H3;1H4.

What are the key properties of 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane?

2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane has a molecular weight of 456.30 g/mol, XLogP of 4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9-diamino-4-(3-bromo-4-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile;methane is sourced from PubChem (CID 158420909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).