Standard Compound Records

Database Entry: cq_01576

2D-Structure

3D-Structure

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Basic Information

Name:N-Methylhydantoin;N-Methylimidazolidine-2,4-dione
Synonyms:N-Methylhydantoin;N-Methylimidazolidine-2,4-dione;1-Methyldiazolidine-2,4-dione;1-Methylhydantoin;2,4-Imidazolidinedione, 1-methyl- (9CI);616-04-6;Dioxy-creatinine;EINECS 210-460-6;Hydantoin, 1-methyl- (8CI);NSC 80560;1-methylimidazolidine-2,4-quinone;1-methylimidazolidine-2,4-dione
Molecular Weight:114.10264
Formula:C4H6N2O2
CAS:616-04-6
Isomeric SMILES:CN1CC(=O)NC1=O
Canonical SMILES:CN1CC(=O)NC1=O
InChI:InChI=1/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)
Experimental Water Solubility:
Predicted Water Solubility:267.48 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.20 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02565
PubChem SID:211383
PubChem CID:69217
ChemIDplus:000616046
CHEBI:16354
HMDB:|HMDB03646|
PDB Component ID:
MetaCyc ID:|N-METHYLHYDANTOIN|
UM-BBD ID:
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00428 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C411810,9,744157.0N_AN_AN_A
2N10711,14,1366N_AN_AN_AN_A
3N9611,12,155N_AN_AN_AN_A
4O741188N_AN_AN_AN_A
5C2141110,12,5,62249.3N_AN_AN_A
6C1131010,2,3,41136.2N_AN_AN_A
7C41299,14,833173.5N_AN_AN_A
8O851277N_AN_AN_AN_A
9H5314N_AN_A4.05N_AN_AN_A
10H6314N_AN_A4.05N_AN_AN_A
11H2213N_AN_A2.9N_AN_AN_A
12H3213N_AN_A2.9N_AN_AN_A
13H4213N_AN_A2.9N_AN_AN_A
14H119N_AN_A11.1N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB03646||

C12N14 Mass data:114.042927447
C13N14 Mass data:118.056346798
C12N15 Mass data:116.036997234
C13N15 Mass data:120.050416585

Miscellanea

Order_Status:DONE
Organism:aae; ape; atc; atu; bba; bbr; bja; bld; bli; bme; bpa; bpe; cgb; cgl; dbmo; dfru; eba; emtr; epta; estu; ezma; gka; gox; gvi; hma; map; mja; mka; mlo; mma; nfa; nph; pai; par; pfl; ppu; pto; sai; sil; sso; sto; tvo; abo; bmb; bmf; bms; bxe; ccr; dcin; fra; hac; hpa; hwa; ko; mes; pca; ret; reu; rha; rme; rsp; sma; sme; bbac264462; bbro518; bmel29459; bmel359391; bpar519; cglu196627-1; cglu196627; gkau235909; goxy290633; meta; mlot381; mmaz192952; npha348780; parc259536; ptor263820; save227882; ssol2287; stok111955; bbt; bra; mms; pcr; rde; hsa
Location:Fridge C UW Box 3 C6
Isomer:
Salt:
Data Source:kegg;biocyc;hmdb
Similar Structure:
Comments: