2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile

C21H17Br2N5O4 — CID 126284018

About 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile

2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile (PubChem CID 126284018) has the molecular formula C21H17Br2N5O4 and a molecular weight of 563.21 g/mol. Its IUPAC name is 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile
• PubChem CID: 126284018
• Molecular Formula: C21H17Br2N5O4
• Molecular Weight: 563.21 g/mol
• Exact Mass: 560.96
• IUPAC Name: 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile
• SMILES: CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC#N
• InChI: InChI=1S/C21H17Br2N5O4/c1-21(2,3)20-26-16-5-4-13(22)9-15(16)19(29)27(20)25-11-12-8-14(23)10-17(28(30)31)18(12)32-7-6-24/h4-5,8-11H,7H2,1-3H3
• InChIKey: CZANHWFDNAGYQC-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 123.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.21
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile?

The IUPAC name of 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile (CID 126284018) is 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile.

What is the SMILES notation for 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile?

The canonical SMILES for 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile is CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Br)cc([N+](=O)[O-])c1OCC#N.

What is the InChIKey of 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile?

The InChIKey is CZANHWFDNAGYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Br2N5O4/c1-21(2,3)20-26-16-5-4-13(22)9-15(16)19(29)27(20)25-11-12-8-14(23)10-17(28(30)31)18(12)32-7-6-24/h4-5,8-11H,7H2,1-3H3.

What are the key properties of 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile?

2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile has a molecular weight of 563.21 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-bromo-2-[(6-bromo-2-tert-butyl-4-oxoquinazolin-3-yl)iminomethyl]-6-nitrophenoxy]acetonitrile is sourced from PubChem (CID 126284018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).