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Chemical ID: 4341898

Chemical ID:

4341898

Name [?]:

2-methoxy-3-nitro-tetralin

SMILES [?]:

COc1cc2c(cc1[N+](=O)[O-])CCCC2

InChi [?]:

InChI=1/C11H13NO3/c1-15-11-7-9-5-3-2-4-8(9)6-10(11)12(13)14/h6-7H,2-5H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,14,12,15,7,4,6,5,8,3,9,10,11,2/E:(13,14)/CRV:12.5/rA:15nCOCCCCCCN+OO-CCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s6;s12;s13;s5s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₃NO₃
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	0.328471
Area:	366.043
Solvation:	-8.82261
Coulombic:	-18.2423

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	207.226
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.17
LogP (Chemaxon):	2.97

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