Chemical ID: 4737641

c1cc(ccc1C(=O)C=Cc2ccc3c(c2)OCO3)[N+](=O)[O-]
Chemical ID:
4737641
Name [?]:
3-benzo[1,3]dioxol-5-yl-1-(4-nitrophenyl)-prop-2-en-1-one
SMILES [?]:
c1cc(ccc1C(=O)C=Cc2ccc3c(c2)OCO3)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H11NO5/c18-14(12-3-5-13(6-4-12)17(19)20)7-1-11-2-8-15-16(9-11)22-10-21-15/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:10,12,1,5,2,4,9,13,16,18,11,6,3,7,14,15,20,8,21,22,19,17/E:(3,4)(5,6)(19,20)/CRV:17.5/rA:22nCCCCCCCOCCCCCCCCOCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s3;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H11NO5
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:2.40618
Area:480.198
Solvation:-9.59876
Coulombic:-36.5309
Bond Count [?]
All:24
Single:15
Double:9
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:297.262
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:3.37
LogP (Chemaxon):3.65

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Descriptor Annotations

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