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Chemical ID: 6046042
Chemical ID:
6046042
Name [?]:
4-chloro-2-nitro-benzaldehyde
SMILES [?]:
c1cc(c(cc1Cl)[N+](=O)[O-])C=O
InChi [?]:
InChI=1/C7H4ClNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-4H
InChi Info:
AuxInfo=1/0/N:2,1,5,11,3,6,4,7,8,12,9,10/E:(11,12)/CRV:9.5/rA:12nCCCCCCClN+OO-CO/rB:s1;d2;s3;d4;d1s5;s6;s4;d8;s8;s3;d11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H4ClNO3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.99537 |
Area: | 335.893 |
Solvation: | -6.40197 |
Coulombic: | -19.0539 |
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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