CAS 31374-18-2

1 2D Structure

CAS 31374-18-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

7-chloro-1H-quinazolin-4-one

2.1.2 InChI

InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)

2.1.3 InChI Key

PMLONMIODRHERC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC2=C(C=C1Cl)NC=NC2=O

2.1.5 Isomeric SMILES

C1=CC2=C(C=C1Cl)NC=NC2=O

2.2 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₅ClN₂O
Molecular Weight	180.59 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	180.0090405 g/mol
Monoisotopic Mass	180.0090405 g/mol
Topological Polar Surface Area	41.5 A^2
Heavy Atom Count	12
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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