Chemical ID: 6327886

CCC(CO)N1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]
Chemical ID:
6327886
Name [?]:
2-[1-(hydroxymethyl)propyl]-4-nitro-isoindoline-1,3-dione
SMILES [?]:
CCC(CO)N1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H12N2O5/c1-2-7(6-15)13-11(16)8-4-3-5-9(14(18)19)10(8)12(13)17/h3-5,7,15H,2,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,11,10,12,4,3,9,13,14,7,15,6,17,5,8,16,18,19/E:(18,19)/CRV:14.5/rA:19cCCCCONCOCCCCCCCON+OO-/rB:s1;s2;s3;s4;s3;s6;d7;s7;s9;d10;s11;d12;d9s13;s6s14;d15;s13;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12N2O5
All Atoms:19
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:-0.234773
Area:411.711
Solvation:-10.5275
Coulombic:-48.5611
Bond Count [?]
All:20
Single:14
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:264.234
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:1.01
LogP (Chemaxon):1.02

Name Annotations

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Descriptor Annotations

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