2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one

C17H11F3IN3O3 — CID 1323130

IUPAC2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCc1nc2ccc(I)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H11F3IN3O3/c1-2-15-22-13-5-3-9(21)7-11(13)16(25)23(15)10-4-6-14(24(26)27)12(8-10)17(18,19)20/h3-8H,2H2,1H3
InChIKeySRFYXHWGOXYMSO-UHFFFAOYSA-N
MW489.19 g/mol
LogP4.48
Rot. Bonds3

About 2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one

2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 1323130) has the molecular formula C17H11F3IN3O3 and a molecular weight of 489.19 g/mol. Its IUPAC name is 2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID1323130
Molecular FormulaC17H11F3IN3O3
Molecular Weight489.19 g/mol
Exact Mass488.98
IUPAC Name2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCCc1nc2ccc(I)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C17H11F3IN3O3/c1-2-15-22-13-5-3-9(21)7-11(13)16(25)23(15)10-4-6-14(24(26)27)12(8-10)17(18,19)20/h3-8H,2H2,1H3
InChIKeySRFYXHWGOXYMSO-UHFFFAOYSA-N
XLogP4.48
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.19
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 1323130) is 2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one is CCc1nc2ccc(I)cc2c(=O)n1-c1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is SRFYXHWGOXYMSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3IN3O3/c1-2-15-22-13-5-3-9(21)7-11(13)16(25)23(15)10-4-6-14(24(26)27)12(8-10)17(18,19)20/h3-8H,2H2,1H3.
What are the key properties of 2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one?
2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 489.19 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-iodo-3-[4-nitro-3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 1323130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).