Standard Compound Records

Database Entry: cq_10261

2D-Structure

3D-Structure

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Basic Information

Name:1,8-Dinitropyrene
Synonyms:1,8-Dinitropyrene;1,8-DINITROPYRENE;1,8-Dinitropyrene [Nitroarenes];3-05-00-02287 (Beilstein Handbook Reference);42397-65-9;BRN 3413165;CCRIS 2585;Pyrene, 1,8-dinitro-;1,8-dinitropyrene
Molecular Weight:292.24572
Formula:C16H8N2O4
CAS:42397-65-9
Isomeric SMILES:C1=CC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]
Canonical SMILES:C1=CC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC4=C(C=CC1=C43)[N+](=O)[O-]
InChI:InChI=1/C16H8N2O4/c19-17(20)13-7-3-9-1-2-10-4-8-14(18(21)22)12-6-5-11(13)15(9)16(10)12/h1-8H
Experimental Water Solubility:
Predicted Water Solubility:0.84 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.46 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C14423
PubChem SID:180242
PubChem CID:39185
ChemIDplus:042397659
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
1C313714,21,311126.5N_AN_AN_A
2C314713,22,421126.5N_AN_AN_A
3C317919,21,733129.0N_AN_AN_A
4C318920,22,843129.0N_AN_AN_A
5C315816,23,555126.5N_AN_AN_A
6C316815,24,665126.5N_AN_AN_A
7C3191017,27,977122.5N_AN_AN_A
8C3201018,28,1087122.5N_AN_AN_A
9C4211113,17,2599139.5N_AN_AN_A
10C4221114,18,26109139.5N_AN_AN_A
11C4231215,27,251111120.5N_AN_AN_A
12C4241216,28,261211120.5N_AN_AN_A
13C4271419,23,291313144.5N_AN_AN_A
14C4281420,24,301413144.5N_AN_AN_A
15C4251321,23,261515125.5N_AN_AN_A
16C4261322,24,251615125.5N_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
25H7417N_AN_A8.38N_AN_AN_A
26H8418N_AN_A8.38N_AN_AN_A
27H5315N_AN_A7.71N_AN_AN_A
28H6316N_AN_A7.71N_AN_AN_A
29H9519N_AN_A8.75N_AN_AN_A
30H10520N_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: