2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile

C29H23BrClN5O4 — CID 126317967

About 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile

2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile (PubChem CID 126317967) has the molecular formula C29H23BrClN5O4 and a molecular weight of 620.89 g/mol. Its IUPAC name is 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile
• PubChem CID: 126317967
• Molecular Formula: C29H23BrClN5O4
• Molecular Weight: 620.89 g/mol
• Exact Mass: 619.06
• IUPAC Name: 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccccc1COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H23BrClN5O4/c30-22-10-11-25-23(14-22)29(37)35(28(34-25)19-6-2-1-3-7-19)33-16-18-12-24(31)27(26(13-18)36(38)39)40-17-21-9-5-4-8-20(21)15-32/h4-5,8-14,16,19H,1-3,6-7,17H2
• InChIKey: IJOOPVQNTMOYTB-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 123.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.89
LogP ≤ 5	7.10
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-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile (CID 126317967) is 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile?

The InChIKey is IJOOPVQNTMOYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BrClN5O4/c30-22-10-11-25-23(14-22)29(37)35(28(34-25)19-6-2-1-3-7-19)33-16-18-12-24(31)27(26(13-18)36(38)39)40-17-21-9-5-4-8-20(21)15-32/h4-5,8-14,16,19H,1-3,6-7,17H2.

What are the key properties of 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile?

2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile has a molecular weight of 620.89 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-2-chloro-6-nitrophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126317967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).