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

C14H18ClN3O4Si — CID 156800538

IUPAC2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCn1c(Cl)nc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C14H18ClN3O4Si/c1-23(2,3)7-6-22-9-17-13(19)11-5-4-10(18(20)21)8-12(11)16-14(17)15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyXKJLDQUNSQFWJL-UHFFFAOYSA-N
MW355.85 g/mol
LogP3.27
Rot. Bonds6

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

2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (PubChem CID 156800538) has the molecular formula C14H18ClN3O4Si and a molecular weight of 355.85 g/mol. Its IUPAC name is 2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
PubChem CID156800538
Molecular FormulaC14H18ClN3O4Si
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCn1c(Cl)nc2cc([N+](=O)[O-])ccc2c1=O
InChIInChI=1S/C14H18ClN3O4Si/c1-23(2,3)7-6-22-9-17-13(19)11-5-4-10(18(20)21)8-12(11)16-14(17)15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyXKJLDQUNSQFWJL-UHFFFAOYSA-N
XLogP3.27
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.27
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 2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The IUPAC name of 2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (CID 156800538) is 2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
What is the SMILES notation for 2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The canonical SMILES for 2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is C[Si](C)(C)CCOCn1c(Cl)nc2cc([N+](=O)[O-])ccc2c1=O.
What is the InChIKey of 2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The InChIKey is XKJLDQUNSQFWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O4Si/c1-23(2,3)7-6-22-9-17-13(19)11-5-4-10(18(20)21)8-12(11)16-14(17)15/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one has a molecular weight of 355.85 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is sourced from PubChem (CID 156800538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).