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Home > Nitro Compounds > 338955-07-0
338955-07-0 | 1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-4-nitro-1H-1,3-benzodiazole
CAS No: 338955-07-0 Catalog No: AG00IPNE MDL No:MFCD00232102
Product Description
Catalog Number:
AG00IPNE
Chemical Name:
1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-4-nitro-1H-1,3-benzodiazole
CAS Number:
338955-07-0
Molecular Formula:
C18H19N3O3
Molecular Weight:
325.3618
MDL Number:
MFCD00232102
IUPAC Name:
1-[(4-methoxyphenyl)methyl]-2,5,6-trimethyl-4-nitrobenzimidazole
InChI:
InChI=1S/C18H19N3O3/c1-11-9-16-17(18(12(11)2)21(22)23)19-13(3)20(16)10-14-5-7-15(24-4)8-6-14/h5-9H,10H2,1-4H3
InChI Key:
BUUOSKGDHHHKLK-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)Cn1c(C)nc2c1cc(C)c(c2N(=O)=O)C
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
325.143g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
325.368g/mol
Monoisotopic Mass:
325.143g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
72.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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