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Chemical ID: 6478444

Chemical ID:

6478444

Name [?]:

3-(4-bromophenyl)-7,7-dimethyl-6,8-dihydrocinnolin-5-one oxime

SMILES [?]:

CC1(Cc2c(cc(nn2)c3ccc(cc3)Br)C(=NO)C1)C

InChi [?]:

InChI=1/C16H16BrN3O/c1-16(2)8-14-12(15(9-16)20-21)7-13(18-19-14)10-3-5-11(17)6-4-10/h3-7,21H,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,21,11,15,12,14,6,3,20,10,13,5,7,4,17,2,16,8,9,18,19/E:(1,2)(3,4)(5,6)/rA:21nCCCCCCCNNCCCCCCBrCNOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;d10s14;s13;s5;w17;s18;s2s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₆BrN₃O
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.63951
Area:	472.932
Solvation:	-2.18378
Coulombic:	-17.6221

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	1
Chiral:	1
Rigid Segments:	2

Chemical Properties

Molecular Weight:	346.222
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	4.09
LogP (Chemaxon):	2.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value