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Chemical ID: 4166409

Chemical ID:

4166409

Name [?]:

2-(anilinomethylene)-5,5-dimethyl-cyclohexane-1,3-dione

SMILES [?]:

CC1(CC(=O)C(=CNc2ccccc2)C(=O)C1)C

InChi [?]:

InChI=1/C15H17NO2/c1-15(2)8-13(17)12(14(18)9-15)10-16-11-6-4-3-5-7-11/h3-7,10,16H,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,18,12,11,13,10,14,3,17,7,9,6,4,15,2,8,5,16/E:(1,2)(4,5)(6,7)(8,9)(13,14)(17,18)/rA:18nCCCCOCCNCCCCCCCOCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;d12;d9s13;s6;d15;s2s15;s2;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇NO₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	7.70067
Area:	432.898
Solvation:	-3.12178
Coulombic:	-26.6216

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	243.301
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.4
LogP (Chemaxon):	3.39

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