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Chemical ID: 7150951

Chemical ID:

7150951

Name [?]:

2-(2-allyl-4-formyl-6-methoxy-phenoxy)acetonitrile

SMILES [?]:

COc1cc(cc(c1OCC#N)CC=C)C=O

InChi [?]:

InChI=1/C13H13NO3/c1-3-4-11-7-10(9-15)8-12(16-2)13(11)17-6-5-14/h3,7-9H,1,4,6H2,2H3

InChi Info:

AuxInfo=1/0/N:15,1,14,13,11,10,6,4,16,5,7,3,8,12,17,2,9/rA:17nCOCCCCCCOCCNCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s7;s13;d14;s5;d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃NO₃
All Atoms:	30
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	5.66776
Area:	439.816
Solvation:	-5.32764
Coulombic:	-26.2362

Bond Count [?]

All:	17
Single:	11
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	231.247
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	1.85
LogP (Chemaxon):	2.14

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value