3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C18H9BrN6O3 — CID 169346612

About 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169346612) has the molecular formula C18H9BrN6O3 and a molecular weight of 437.21 g/mol. Its IUPAC name is 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
• PubChem CID: 169346612
• Molecular Formula: C18H9BrN6O3
• Molecular Weight: 437.21 g/mol
• Exact Mass: 435.99
• IUPAC Name: 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
• SMILES: N#CC(=CNc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O)c1nn[nH]n1
• InChI: InChI=1S/C18H9BrN6O3/c19-11-5-12(26)13-14(17(28)10-4-2-1-3-9(10)16(13)27)15(11)21-7-8(6-20)18-22-24-25-23-18/h1-5,7,21,26H,(H,22,23,24,25)
• InChIKey: DRRAJTZPMXWLOJ-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 144.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.21
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?

The IUPAC name of 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169346612) is 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

What is the SMILES notation for 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?

The canonical SMILES for 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O)c1nn[nH]n1.

What is the InChIKey of 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?

The InChIKey is DRRAJTZPMXWLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9BrN6O3/c19-11-5-12(26)13-14(17(28)10-4-2-1-3-9(10)16(13)27)15(11)21-7-8(6-20)18-22-24-25-23-18/h1-5,7,21,26H,(H,22,23,24,25).

What are the key properties of 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?

3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 437.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-bromo-4-hydroxy-9,10-dioxoanthracen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169346612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).