Standard Compound Records

Database Entry: cq_01021

2D-Structure

3D-Structure

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Basic Information

Name:Cyanamide;Carbodiimide
Synonyms:Cyanamide;Carbodiimide;156-62-7;32729-71-8;4-03-00-00145 (Beilstein Handbook Reference);420-04-2;65931-45-5;Alzogur;Amidocyanogen;BRN 1732569;CYANAMIDE;Carbamonitrile;Carbimide;Caswell No. 485A;Cyanoamine;Cyanogen nitride;Cyanogenamide;EINECS 206-992-3;EPA Pesticide Chemical Code 014002;HSDB 1550;Hydrogen cyanamide;N-Cyanoamine;NSC 24133;TsAKS;USAF EK-1995;aminoformonitrile;aminomethanenitrile;Carbodiamide;Dormex
Molecular Weight:42.03998
Formula:CH2N2
CAS:156-62-7;32729-71-8;420-04-2;65931-45-5
Isomeric SMILES:C(#N)N
Canonical SMILES:C(#N)N
InChI:InChI=1/CH2N2/c2-1-3/h2H2
Experimental Water Solubility:
Predicted Water Solubility:1.93E+005 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.20 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01566
PubChem SID:153085
PubChem CID:9864
ChemIDplus:000420042
CHEBI:16698
HMDB:
PDB Component ID:|CNN|
MetaCyc ID:
UM-BBD ID:|c0597|
BMRB ID:|cyanamide|

NMR related

MMCD Experimental_NMR: expnmr_00670 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4435,311117.5N_AN_AN_A
2N544,1,222N_AN_AN_AN_A
3N32433N_AN_AN_AN_A
4H115N_AN_A2.0N_AN_AN_A
5H215N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:42.0217980746
C13N14 Mass data:43.0251529124
C12N15 Mass data:44.015867861
C13N15 Mass data:45.0192226988

Miscellanea

Order_Status:DONE
Organism:cal; dncr; map; ddha; ko; rha; afm
Location:Fridge C UW Box 2 D3
Isomer:
Salt:
Data Source:kegg;pdb;um-bbd
Similar Structure:
Comments: drug