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Home > Nitro Compounds > 400076-05-3
400076-05-3 | 2-benzoyl-3-methyl-5-nitro-1-benzofuran
CAS No: 400076-05-3 Catalog No: AG00IPIG MDL No:MFCD00665639
Product Description
Catalog Number:
AG00IPIG
Chemical Name:
2-benzoyl-3-methyl-5-nitro-1-benzofuran
CAS Number:
400076-05-3
Molecular Formula:
C16H11NO4
Molecular Weight:
281.2628
MDL Number:
MFCD00665639
IUPAC Name:
(3-methyl-5-nitro-1-benzofuran-2-yl)-phenylmethanone
InChI:
InChI=1S/C16H11NO4/c1-10-13-9-12(17(19)20)7-8-14(13)21-16(10)15(18)11-5-3-2-4-6-11/h2-9H,1H3
InChI Key:
LFQBPZMWMNZWET-UHFFFAOYSA-N
SMILES:
O=C(c1oc2c(c1C)cc(cc2)[N+](=O)[O-])c1ccccc1
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
281.069g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
281.267g/mol
Monoisotopic Mass:
281.069g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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