2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one

C14H12ClN3O — CID 57388818

IUPAC2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(Nc3ccc(Cl)cc3)ncc21
InChIInChI=1S/C14H12ClN3O/c15-9-4-6-10(7-5-9)17-14-16-8-11-12(18-14)2-1-3-13(11)19/h4-8H,1-3H2,(H,16,17,18)
InChIKeyOSHAOOHCRQUKHX-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.39
Rot. Bonds2

About 2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one

2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 57388818) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one
PubChem CID57388818
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one
SMILESO=C1CCCc2nc(Nc3ccc(Cl)cc3)ncc21
InChIInChI=1S/C14H12ClN3O/c15-9-4-6-10(7-5-9)17-14-16-8-11-12(18-14)2-1-3-13(11)19/h4-8H,1-3H2,(H,16,17,18)
InChIKeyOSHAOOHCRQUKHX-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of 2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one (CID 57388818) is 2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for 2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for 2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one is O=C1CCCc2nc(Nc3ccc(Cl)cc3)ncc21.
What is the InChIKey of 2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is OSHAOOHCRQUKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c15-9-4-6-10(7-5-9)17-14-16-8-11-12(18-14)2-1-3-13(11)19/h4-8H,1-3H2,(H,16,17,18).
What are the key properties of 2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one?
2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 273.72 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 57388818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).