1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one

C17H14BrClN2O — CID 69067969

IUPAC1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one
SMILESO=c1nc(-c2ccccc2)c2cc(Cl)ccc2n1CCCBr
InChIInChI=1S/C17H14BrClN2O/c18-9-4-10-21-15-8-7-13(19)11-14(15)16(20-17(21)22)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2
InChIKeyRHPYCGLDYNJYSV-UHFFFAOYSA-N
MW377.67 g/mol
LogP4.50
Rot. Bonds4

About 1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one

1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one (PubChem CID 69067969) has the molecular formula C17H14BrClN2O and a molecular weight of 377.67 g/mol. Its IUPAC name is 1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one.

Molecular Properties

Compound Name1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one
PubChem CID69067969
Molecular FormulaC17H14BrClN2O
Molecular Weight377.67 g/mol
Exact Mass376.00
IUPAC Name1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one
SMILESO=c1nc(-c2ccccc2)c2cc(Cl)ccc2n1CCCBr
InChIInChI=1S/C17H14BrClN2O/c18-9-4-10-21-15-8-7-13(19)11-14(15)16(20-17(21)22)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2
InChIKeyRHPYCGLDYNJYSV-UHFFFAOYSA-N
XLogP4.50
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.67
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one?
The IUPAC name of 1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one (CID 69067969) is 1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one.
What is the SMILES notation for 1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one?
The canonical SMILES for 1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one is O=c1nc(-c2ccccc2)c2cc(Cl)ccc2n1CCCBr.
What is the InChIKey of 1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one?
The InChIKey is RHPYCGLDYNJYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O/c18-9-4-10-21-15-8-7-13(19)11-14(15)16(20-17(21)22)12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2.
What are the key properties of 1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one?
1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one has a molecular weight of 377.67 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-6-chloro-4-phenylquinazolin-2-one is sourced from PubChem (CID 69067969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).