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761-89-7 | Carbamic acid,(aminocarbonyl)-, methyl ester (9CI)
CAS No: 761-89-7 Catalog No: AG005EYW MDL No:
Product Description
Catalog Number:
AG005EYW
Chemical Name:
Carbamic acid,(aminocarbonyl)-, methyl ester (9CI)
CAS Number:
761-89-7
Molecular Formula:
C3H6N2O3
Molecular Weight:
118.0913
IUPAC Name:
methyl N-carbamoylcarbamate
InChI:
InChI=1S/C3H6N2O3/c1-8-3(7)5-2(4)6/h1H3,(H3,4,5,6,7)
InChI Key:
ICYIIEFSHYSYRV-UHFFFAOYSA-N
SMILES:
COC(=O)NC(=O)N
NSC Number:
48290
Properties
Complexity:
111
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
118.038g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
118.092g/mol
Monoisotopic Mass:
118.038g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.3
Literature
| Title | Journal |
|---|---|
| Revealing the configuration and crystal packing of organic compounds by solid-state NMR spectroscopy: methoxycarbonylurea, a case study. | Chemistry (Weinheim an der Bergstrasse, Germany) 20041004 |
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