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Chemical ID: 3969943
Chemical ID:
3969943
Name [?]:
2-chloro-5-nitro-benzaldehyde
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])C=O)Cl
InChi [?]:
InChI=1/C7H4ClNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
InChi Info:
AuxInfo=1/0/N:1,2,5,10,4,6,3,12,7,11,8,9/E:(11,12)/CRV:9.5/rA:12nCCCCCCN+OO-COCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s3;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4ClNO3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -0.223243 |
Area: | 331.716 |
Solvation: | -8.51614 |
Coulombic: | -16.3591 |
Bond Count [?]
All: | 12 |
Single: | 7 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 185.564 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.11 |
LogP (Chemaxon): | 2.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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