7-Bromocinnolin-4 (1H) -one

CAT: 0127-OR85347-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR85347-01Size:100 mg

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CAS Number

1414956-67-4

MDL Number

MFCD28040482

Purity

97%

Smiles

O=C1C=NNC2=C1C=CC(Br)=C2

Chemical Information

7-Bromocinnolin-4(1h)-one

CAS Number	1414956-67-4
PubChem CID	21813258
IUPAC Name	7-bromo-1H-cinnolin-4-one
Molecular Formula	C8H5BrN2O
Molecular Weight	225.04
XLogP	1.5
Topological Polar Surface Area	41.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	229

SMILES

C1=CC2=C(C=C1Br)NN=CC2=O

InChI

InChI=1S/C8H5BrN2O/c9-5-1-2-6-7(3-5)11-10-4-8(6)12/h1-4H,(H,11,12)

InChIKey

DUUMGNXHYRVJTC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1414956-67-4

CID: 21813258

Formula: C8H5BrN2O

MW: 225.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	225.04
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	223.95853
Monoisotopic Mass	223.95853
Topological Polar Surface Area	41.5 Å²
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
Compound Is Canonicalized	Yes

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