Standard Compound Records

Database Entry: cq_04010

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:Nitrosobenzene
Synonyms:Nitrosobenzene;586-96-9;Benzene, nitroso-;EINECS 209-591-1;NITROSOBENZENE;NSC 66479;nitrosobenzene
Molecular Weight:107.11
Formula:C6H5NO
CAS:586-96-9
Isomeric SMILES:C1=CC=C(C=C1)N=O
Canonical SMILES:C1=CC=C(C=C1)N=O
InChI:InChI=1/C6H5NO/c8-7-6-4-2-1-3-5-6/h1-5H
Experimental Water Solubility:
Predicted Water Solubility:2140 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):2.01 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.41 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06876
PubChem SID:154780
PubChem CID:11473
ChemIDplus:000586969
CHEBI:
HMDB:
PDB Component ID:|NBE|
MetaCyc ID:
UM-BBD ID:|c0314|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3869,10,111136.0N_AN_A135.55
2C3978,11,222129.5N_AN_A129.52
3C31078,12,332129.5N_AN_A129.52
4C31189,13,444121.0N_AN_A120.97
5C312810,13,554121.0N_AN_A120.97
6C413911,12,766168.5N_AN_A166.16
7N7513,677N_AN_AN_AN_A
8O64788N_AN_AN_AN_A
9H118N_AN_A7.41N_AN_AN_A
10H229N_AN_A7.55N_AN_AN_A
11H3210N_AN_A7.55N_AN_AN_A
12H4311N_AN_A7.81N_AN_AN_A
13H5312N_AN_A7.81N_AN_AN_A

Mass Spectra related

C12N14 Mass data:107.037113788
C13N14 Mass data:113.057242815
C12N15 Mass data:108.034148681
C13N15 Mass data:114.054277708

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 D2
Isomer:
Salt:
Data Source:kegg;pdb;um-bbd
Similar Structure:
Comments: