3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one

C17H13ClIN3O2 — CID 163930616

IUPAC3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2c(I)c(N=O)ccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClIN3O2/c1-9(2)16-20-15-12(7-8-13(21-24)14(15)19)17(23)22(16)11-5-3-10(18)4-6-11/h3-9H,1-2H3
InChIKeyRIJBIQSFXFEBFF-UHFFFAOYSA-N
MW453.67 g/mol
LogP5.16
Rot. Bonds3

About 3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one

3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one (PubChem CID 163930616) has the molecular formula C17H13ClIN3O2 and a molecular weight of 453.67 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one
PubChem CID163930616
Molecular FormulaC17H13ClIN3O2
Molecular Weight453.67 g/mol
Exact Mass452.97
IUPAC Name3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one
SMILESCC(C)c1nc2c(I)c(N=O)ccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClIN3O2/c1-9(2)16-20-15-12(7-8-13(21-24)14(15)19)17(23)22(16)11-5-3-10(18)4-6-11/h3-9H,1-2H3
InChIKeyRIJBIQSFXFEBFF-UHFFFAOYSA-N
XLogP5.16
TPSA64.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.67
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-(8-methyl-7-nitroso-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
CID 143151738
3-(4-chlorophenyl)-9-methyl-2-propan-2-yl-7H-pyrrolo[2,3-h]quinazolin-4-one
CID 59868246
7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one
CID 59868231
3-(4-chlorophenyl)-8-(cyclopropylmethoxy)-7-hydroxy-2-propan-2-ylquinazolin-4-one
CID 45118223
N-but-3-enyl-N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide;N-[3-(4-chlorophenyl)-8-iodo-4-oxo-2-propan-2-ylquinazolin-7-yl]acetamide
CID 162011314
3-(4-chlorophenyl)-7-nitro-2-propan-2-ylquinazolin-4-one;ethane
CID 143481243
4-(7-hydroxy-8-methyl-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
CID 59777571
3-(4-chlorophenyl)-2-[1-(methylamino)ethyl]quinazolin-4-one
CID 66690616
4-(8-cyclopropyl-7-hydroxy-4-oxo-2-propan-2-ylquinazolin-3-yl)benzonitrile
CID 59777567
4-(7-hydroxy-4-oxo-8-propanoyl-2-propan-2-ylquinazolin-3-yl)benzonitrile
CID 67112838
2,6-bis(4-chlorophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 634870
7-hydroxy-3-phenyl-2-propan-2-ylquinazolin-4-one
CID 53402974

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one (CID 163930616) is 3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one is CC(C)c1nc2c(I)c(N=O)ccc2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one?
The InChIKey is RIJBIQSFXFEBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClIN3O2/c1-9(2)16-20-15-12(7-8-13(21-24)14(15)19)17(23)22(16)11-5-3-10(18)4-6-11/h3-9H,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one?
3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one has a molecular weight of 453.67 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-8-iodo-7-nitroso-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 163930616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).