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Home > Nitro Compounds > 882000-10-4
882000-10-4 | 4-[4-(azepan-1-yl)-3-nitrophenyl]-1,2-dihydrophthalazin-1-one
CAS No: 882000-10-4 Catalog No: AG00IVFC MDL No:MFCD28098206
Product Description
Catalog Number:
AG00IVFC
Chemical Name:
4-[4-(azepan-1-yl)-3-nitrophenyl]-1,2-dihydrophthalazin-1-one
CAS Number:
882000-10-4
Molecular Formula:
C20H20N4O3
Molecular Weight:
364.3978
MDL Number:
MFCD28098206
IUPAC Name:
4-[4-(azepan-1-yl)-3-nitrophenyl]-2H-phthalazin-1-one
InChI:
InChI=1S/C20H20N4O3/c25-20-16-8-4-3-7-15(16)19(21-22-20)14-9-10-17(18(13-14)24(26)27)23-11-5-1-2-6-12-23/h3-4,7-10,13H,1-2,5-6,11-12H2,(H,22,25)
InChI Key:
WULZNJAIOUHOGN-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1N1CCCCCC1)c1n[nH]c(=O)c2c1cccc2
Properties
Complexity:
595
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
364.154g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
364.405g/mol
Monoisotopic Mass:
364.154g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
90.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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