4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline

C15H8Cl3N3O3 — CID 54769370

IUPAC4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline
SMILESO=[N+]([O-])c1cccc(Oc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c1
InChIInChI=1S/C15H8Cl3N3O3/c16-15(17,18)14-19-12-7-2-1-6-11(12)13(20-14)24-10-5-3-4-9(8-10)21(22)23/h1-8H
InChIKeyZKQFPYGGVFJJKF-UHFFFAOYSA-N
MW384.61 g/mol
LogP5.16
Rot. Bonds3

About 4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline

4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline (PubChem CID 54769370) has the molecular formula C15H8Cl3N3O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is 4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline.

Molecular Properties

Compound Name4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline
PubChem CID54769370
Molecular FormulaC15H8Cl3N3O3
Molecular Weight384.61 g/mol
Exact Mass382.96
IUPAC Name4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline
SMILESO=[N+]([O-])c1cccc(Oc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c1
InChIInChI=1S/C15H8Cl3N3O3/c16-15(17,18)14-19-12-7-2-1-6-11(12)13(20-14)24-10-5-3-4-9(8-10)21(22)23/h1-8H
InChIKeyZKQFPYGGVFJJKF-UHFFFAOYSA-N
XLogP5.16
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline?
The IUPAC name of 4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline (CID 54769370) is 4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline.
What is the SMILES notation for 4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline?
The canonical SMILES for 4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline is O=[N+]([O-])c1cccc(Oc2nc(C(Cl)(Cl)Cl)nc3ccccc23)c1.
What is the InChIKey of 4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline?
The InChIKey is ZKQFPYGGVFJJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3N3O3/c16-15(17,18)14-19-12-7-2-1-6-11(12)13(20-14)24-10-5-3-4-9(8-10)21(22)23/h1-8H.
What are the key properties of 4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline?
4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline has a molecular weight of 384.61 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 4-(3-nitrophenoxy)-2-(trichloromethyl)quinazoline is sourced from PubChem (CID 54769370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).