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

C23H19BrClN5O4 — CID 126329852

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

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile (PubChem CID 126329852) has the molecular formula C23H19BrClN5O4 and a molecular weight of 544.79 g/mol. Its IUPAC name is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile
• PubChem CID: 126329852
• Molecular Formula: C23H19BrClN5O4
• Molecular Weight: 544.79 g/mol
• Exact Mass: 543.03
• IUPAC Name: 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile
• SMILES: N#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H19BrClN5O4/c24-16-6-7-19-18(11-16)23(31)29(22(28-19)14-4-2-1-3-5-14)27-13-15-10-17(25)12-20(30(32)33)21(15)34-9-8-26/h6-7,10-14H,1-5,9H2
• InChIKey: PGVCMFLDDUOMAQ-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 123.41 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.79
LogP ≤ 5	5.55
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-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile?

The IUPAC name of 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile (CID 126329852) is 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile.

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

The canonical SMILES for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile is N#CCOc1c(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Cl)cc1[N+](=O)[O-].

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

The InChIKey is PGVCMFLDDUOMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN5O4/c24-16-6-7-19-18(11-16)23(31)29(22(28-19)14-4-2-1-3-5-14)27-13-15-10-17(25)12-20(30(32)33)21(15)34-9-8-26/h6-7,10-14H,1-5,9H2.

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

2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile has a molecular weight of 544.79 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]-4-chloro-6-nitrophenoxy]acetonitrile is sourced from PubChem (CID 126329852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).