Chemical ID: 7045373

CC1(C2(CCC1(C(C2=O)Br)C(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)C)C
Chemical ID:
7045373
Name [?]:
2-bromo-4,7,7-trimethyl-N-(6-nitrobenzo[1,3]dioxol-5-yl)-3-oxo-norbornane-1-carboxamide
SMILES [?]:
CC1(C2(CCC1(C(C2=O)Br)C(=O)Nc3cc4c(cc3[N+](=O)[O-])OCO4)C)C
InChi [?]:
InChI=1/C18H19BrN2O6/c1-16(2)17(3)4-5-18(16,13(19)14(17)22)15(23)20-9-6-11-12(27-8-26-11)7-10(9)21(24)25/h6-7,13H,4-5,8H2,1-3H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,27,26,4,5,15,18,24,14,19,16,17,7,8,11,2,3,6,10,13,20,9,12,21,22,25,23/E:(1,2)(24,25)/CRV:21.5/rA:27cCCCCCCCCOBrCONCCCCCCN+OO-OCOCC/rB:s1;s2;s3;s4;s2s5;s6;s3s7;d8;s7;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;d20;s20;s17;s23;s16s24;s3;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19BrN2O6
All Atoms:46
Heavy Atoms:27
Chiral Atoms:3
ZAP Information [?]
Total:4.81023
Area:533.536
Solvation:-8.52817
Coulombic:-54.8762
Bond Count [?]
All:30
Single:24
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:439.257
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:3.01
LogP (Chemaxon):4.57

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Descriptor Annotations

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