Standard Compound Records

Database Entry: cq_10246

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:3-Nitrofluoranthene
Synonyms:3-Nitrofluoranthene;3-05-00-02279 (Beilstein Handbook Reference);3-NITROFLUORANTHENE;4-Nitrofluoranthene;892-21-7;BRN 2216474;CCRIS 2054;Fluoranthene, 3-nitro-;NSC 57468;3-nitrofluoranthene
Molecular Weight:247.24816
Formula:C16H9NO2
CAS:892-21-7
Isomeric SMILES:C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]
Canonical SMILES:C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)[N+](=O)[O-]
InChI:InChI=1/C16H9NO2/c18-17(19)15-9-8-13-11-5-2-1-4-10(11)12-6-3-7-14(15)16(12)13/h1-9H
Experimental Water Solubility:0.0195 mg/L [GANG,Y & XIAOBAI,X (1992)]
Predicted Water Solubility:0.90 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.75 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C14406
PubChem SID:156812
PubChem CID:13462
ChemIDplus:000892217
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|3_nitrofluoranthene|

NMR related

MMCD Experimental_NMR: expnmr_00768 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3121213,15,211128.0N_AN_AN_A
2C3131312,16,322128.0N_AN_AN_A
3C3141418,17,433130.0N_AN_AN_A
4C3151512,21,544128.5N_AN_AN_A
5C3161613,22,655128.5N_AN_AN_A
6C3181814,25,877122.0N_AN_AN_A
7C3171714,23,766126.5N_AN_AN_A
8C3191920,24,988123.0N_AN_AN_A
9C3202019,27,1099120.0N_AN_AN_A
10C4252518,27,261414126.5N_AN_AN_A
11C4212115,22,231010144.0N_AN_AN_A
12C4222216,21,241111144.0N_AN_AN_A
13C4232317,21,261212144.5N_AN_AN_A
14C4242419,22,261313150.5N_AN_AN_A
15C4272720,25,281515145.5N_AN_AN_A
16C4262625,23,241616130.0N_AN_AN_A
17N282827,1,111717N_AN_AN_AN_A
18O11281818N_AN_AN_AN_A
19O1111281918N_AN_AN_AN_A
20H2212N_AN_A7.28N_AN_AN_A
21H3313N_AN_A7.28N_AN_AN_A
22H4414N_AN_A7.7N_AN_AN_A
23H5515N_AN_A7.54N_AN_AN_A
24H6616N_AN_A7.54N_AN_AN_A
25H8818N_AN_A8.89N_AN_AN_A
26H7717N_AN_A8.63N_AN_AN_A
27H9919N_AN_A7.68N_AN_AN_A
28H101020N_AN_A8.18N_AN_AN_A

Mass Spectra related

C12N14 Mass data:247.063328538
C13N14 Mass data:263.117005943
C12N15 Mass data:248.060363431
C13N15 Mass data:264.114040836

Miscellanea

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