3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one

C23H12ClIN4O4 — CID 4978506

About 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one

3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one (PubChem CID 4978506) has the molecular formula C23H12ClIN4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
• PubChem CID: 4978506
• Molecular Formula: C23H12ClIN4O4
• Molecular Weight: 570.73 g/mol
• Exact Mass: 569.96
• IUPAC Name: 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one
• SMILES: O=C1Nc2ccccc2C1=Cc1nc2ccc(I)cc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C23H12ClIN4O4/c24-12-5-8-19(20(9-12)29(32)33)28-21(26-18-7-6-13(25)10-16(18)23(28)31)11-15-14-3-1-2-4-17(14)27-22(15)30/h1-11H,(H,27,30)
• InChIKey: ZKFDPOXQXLLKNI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 107.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.73
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?

The IUPAC name of 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one (CID 4978506) is 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one.

What is the SMILES notation for 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?

The canonical SMILES for 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one is O=C1Nc2ccccc2C1=Cc1nc2ccc(I)cc2c(=O)n1-c1ccc(Cl)cc1[N+](=O)[O-].

What is the InChIKey of 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?

The InChIKey is ZKFDPOXQXLLKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12ClIN4O4/c24-12-5-8-19(20(9-12)29(32)33)28-21(26-18-7-6-13(25)10-16(18)23(28)31)11-15-14-3-1-2-4-17(14)27-22(15)30/h1-11H,(H,27,30).

What are the key properties of 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one?

3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one has a molecular weight of 570.73 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-nitrophenyl)-6-iodo-2-[(2-oxo-1H-indol-3-ylidene)methyl]quinazolin-4-one is sourced from PubChem (CID 4978506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).