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876343-38-3 | 5-Nitroisoindolin-1-one
CAS No: 876343-38-3 Catalog No: AG004HVF MDL No:MFCD10000827
Product Description
Catalog Number:
AG004HVF
Chemical Name:
5-Nitroisoindolin-1-one
CAS Number:
876343-38-3
Molecular Formula:
C8H6N2O3
Molecular Weight:
178.1448
MDL Number:
MFCD10000827
IUPAC Name:
5-nitro-2,3-dihydroisoindol-1-one
InChI:
InChI=1S/C8H6N2O3/c11-8-7-2-1-6(10(12)13)3-5(7)4-9-8/h1-3H,4H2,(H,9,11)
InChI Key:
CZXUANYPXDFFOG-UHFFFAOYSA-N
SMILES:
O=C1NCc2c1ccc(c2)[N+](=O)[O-]
Properties
Complexity:
248
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.038g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
178.147g/mol
Monoisotopic Mass:
178.038g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
74.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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