6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium

C15H9Cl2FN2O — CID 11045526

IUPAC6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium
SMILES[O-][n+]1c(CCl)nc2ccc(Cl)cc2c1-c1ccccc1F
InChIInChI=1S/C15H9Cl2FN2O/c16-8-14-19-13-6-5-9(17)7-11(13)15(20(14)21)10-3-1-2-4-12(10)18/h1-7H,8H2
InChIKeyHKJMWTDLQYSQDH-UHFFFAOYSA-N
MW323.15 g/mol
LogP4.07
Rot. Bonds2

About 6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium

6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium (PubChem CID 11045526) has the molecular formula C15H9Cl2FN2O and a molecular weight of 323.15 g/mol. Its IUPAC name is 6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium.

Molecular Properties

Compound Name6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium
PubChem CID11045526
Molecular FormulaC15H9Cl2FN2O
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium
SMILES[O-][n+]1c(CCl)nc2ccc(Cl)cc2c1-c1ccccc1F
InChIInChI=1S/C15H9Cl2FN2O/c16-8-14-19-13-6-5-9(17)7-11(13)15(20(14)21)10-3-1-2-4-12(10)18/h1-7H,8H2
InChIKeyHKJMWTDLQYSQDH-UHFFFAOYSA-N
XLogP4.07
TPSA39.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium?
The IUPAC name of 6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium (CID 11045526) is 6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium.
What is the SMILES notation for 6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium?
The canonical SMILES for 6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium is [O-][n+]1c(CCl)nc2ccc(Cl)cc2c1-c1ccccc1F.
What is the InChIKey of 6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium?
The InChIKey is HKJMWTDLQYSQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2FN2O/c16-8-14-19-13-6-5-9(17)7-11(13)15(20(14)21)10-3-1-2-4-12(10)18/h1-7H,8H2.
What are the key properties of 6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium?
6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium has a molecular weight of 323.15 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(chloromethyl)-4-(2-fluorophenyl)-3-oxidoquinazolin-3-ium is sourced from PubChem (CID 11045526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).