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Home > Nitro Compounds > 1326890-62-3
1326890-62-3 | methyl [4-(cyanomethyl)-2-nitrophenyl]carbamate
CAS No: 1326890-62-3 Catalog No: AG01F9SZ MDL No:
Product Description
Catalog Number:
AG01F9SZ
Chemical Name:
methyl [4-(cyanomethyl)-2-nitrophenyl]carbamate
CAS Number:
1326890-62-3
Molecular Formula:
C10H9N3O4
Molecular Weight:
235.1962
IUPAC Name:
methyl N-[4-(cyanomethyl)-2-nitrophenyl]carbamate
InChI:
InChI=1S/C10H9N3O4/c1-17-10(14)12-8-3-2-7(4-5-11)6-9(8)13(15)16/h2-3,6H,4H2,1H3,(H,12,14)
InChI Key:
SWSTUSZYSQVUKY-UHFFFAOYSA-N
SMILES:
N#CCc1ccc(c(c1)[N+](=O)[O-])NC(=O)OC
Properties
Complexity:
343
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
235.059g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
235.199g/mol
Monoisotopic Mass:
235.059g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
108A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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