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Chemical ID: 4950629
Chemical ID:
4950629
Name [?]:
1-ethoxy-2-nitro-benzene
SMILES [?]:
CCOc1ccccc1[N+](=O)[O-]
InChi [?]:
InChI=1/C8H9NO3/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,7,6,8,5,9,4,10,11,12,3/E:(10,11)/CRV:9.5/rA:12nCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H9NO3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.741766 |
Area: | 325.919 |
Solvation: | -8.88974 |
Coulombic: | -18.446 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 167.162 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.13 |
LogP (Chemaxon): | 2.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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