Standard Compound Records

Database Entry: cq_10262

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:1,6-Dinitropyrene
Synonyms:1,6-Dinitropyrene;1,6-DINITROPYRENE;1,6-Dinitropyrene [Nitroarenes];3-05-00-02287 (Beilstein Handbook Reference);42397-64-8;BRN 3413178;CCRIS 2212;Pyrene, 1,6-dinitro-;1,6-dinitropyrene
Molecular Weight:292.24572
Formula:C16H8N2O4
CAS:42397-64-8
Isomeric SMILES:C1=CC2=C(C=CC3=C2C4=C1C=CC(=C4C=C3)[N+](=O)[O-])[N+](=O)[O-]
Canonical SMILES:C1=CC2=C(C=CC3=C2C4=C1C=CC(=C4C=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI:InChI=1/C16H8N2O4/c19-17(20)13-8-4-10-2-6-12-14(18(21)22)7-3-9-1-5-11(13)16(10)15(9)12/h1-8H
Experimental Water Solubility:
Predicted Water Solubility:0.19 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.68 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14424
PubChem SID:180241
PubChem CID:39184
ChemIDplus:042397648
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C313715,22,311126.5N_AN_AN_A
2C314716,21,421126.5N_AN_AN_A
3C318920,22,833128.0N_AN_AN_A
4C317919,21,743128.0N_AN_AN_A
5C315813,23,555126.5N_AN_AN_A
6C316814,24,665126.5N_AN_AN_A
7C3201018,28,1077122.5N_AN_AN_A
8C3191017,27,987122.5N_AN_AN_A
9C4221113,18,2699135.5N_AN_AN_A
10C4211114,17,25109135.5N_AN_AN_A
11C4231215,27,251111124.0N_AN_AN_A
12C4241216,28,261211124.0N_AN_AN_A
13C4271419,23,291313145.5N_AN_AN_A
14C4281420,24,301413145.5N_AN_AN_A
15C4261322,24,251515125.5N_AN_AN_A
16C4251321,23,261615125.5N_AN_AN_A
17N291527,1,111717N_AN_AN_AN_A
18N301528,2,121817N_AN_AN_AN_A
19O11291919N_AN_AN_AN_A
20O21302119N_AN_AN_AN_A
21O116292019N_AN_AN_AN_A
22O126302219N_AN_AN_AN_A
23H3213N_AN_A7.71N_AN_AN_A
24H4214N_AN_A7.71N_AN_AN_A
25H8418N_AN_A8.26N_AN_AN_A
26H7417N_AN_A8.26N_AN_AN_A
27H5315N_AN_A7.71N_AN_AN_A
28H6316N_AN_A7.71N_AN_AN_A
29H10520N_AN_A8.75N_AN_AN_A
30H9519N_AN_A8.75N_AN_AN_A

Mass Spectra related

C12N14 Mass data:292.048406756
C13N14 Mass data:308.10208416
C12N15 Mass data:294.042476542
C13N15 Mass data:310.096153947

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg
Similar Structure:
Comments: