7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

C14H19N3O4Si — CID 142404776

IUPAC7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C14H19N3O4Si/c1-22(2,3)7-6-21-10-16-9-15-13-8-11(17(19)20)4-5-12(13)14(16)18/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyGCSAGRFYCPYTQK-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.62
Rot. Bonds6

About 7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (PubChem CID 142404776) has the molecular formula C14H19N3O4Si and a molecular weight of 321.41 g/mol. Its IUPAC name is 7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
PubChem CID142404776
Molecular FormulaC14H19N3O4Si
Molecular Weight321.41 g/mol
Exact Mass321.11
IUPAC Name7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCn1cnc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C14H19N3O4Si/c1-22(2,3)7-6-21-10-16-9-15-13-8-11(17(19)20)4-5-12(13)14(16)18/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyGCSAGRFYCPYTQK-UHFFFAOYSA-N
XLogP2.62
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The IUPAC name of 7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (CID 142404776) is 7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
What is the SMILES notation for 7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The canonical SMILES for 7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is C[Si](C)(C)CCOCn1cnc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of 7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The InChIKey is GCSAGRFYCPYTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4Si/c1-22(2,3)7-6-21-10-16-9-15-13-8-11(17(19)20)4-5-12(13)14(16)18/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of 7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one has a molecular weight of 321.41 g/mol, XLogP of 2.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is sourced from PubChem (CID 142404776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).