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Chemical ID: 5604069

Chemical ID:

5604069

Name [?]:

2-cyclooctylamino-5-nitro-benzonitrile

SMILES [?]:

c1cc(c(cc1[N+](=O)[O-])C#N)NC2CCCCCCC2

InChi [?]:

InChI=1/C15H19N3O2/c16-11-12-10-14(18(19)20)8-9-15(12)17-13-6-4-2-1-3-5-7-13/h8-10,13,17H,1-7H2

InChi Info:

AuxInfo=1/0/N:17,16,18,15,19,14,20,1,2,5,10,4,13,6,3,11,12,7,8,9/E:(2,3)(4,5)(6,7)(19,20)/CRV:18.5/rA:20nCCCCCCN+OO-CNNCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;t10;s3;s12;s13;s14;s15;s16;s17;s18;s13s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₉N₃O₂
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	4.86023
Area:	472.557
Solvation:	-6.9537
Coulombic:	-26.692

Bond Count [?]

All:	21
Single:	16
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	273.33
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.56
LogP (Chemaxon):	3.77

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value