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Chemical ID: 6503951
Chemical ID:
6503951
Name [?]:
1-cyclopropyl-2-nitro-benzene
SMILES [?]:
c1ccc(c(c1)C2CC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C9H9NO2/c11-10(12)9-4-2-1-3-8(9)7-5-6-7/h1-4,7H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,8,9,7,5,4,10,11,12/E:(5,6)(11,12)/CRV:10.5/rA:12nCCCCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s7;s7s8;s4;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.37232 |
Area: | 318.956 |
Solvation: | -5.60159 |
Coulombic: | -14.0303 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 163.173 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.64 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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