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Home > Nitro Compounds > 49546-81-8
49546-81-8 | 4-(nitromethyl)phthalazin-1(2H)-one
CAS No: 49546-81-8 Catalog No: AG00JGZT MDL No:MFCD00452620
Product Description
Catalog Number:
AG00JGZT
Chemical Name:
4-(nitromethyl)phthalazin-1(2H)-one
CAS Number:
49546-81-8
Molecular Formula:
C9H7N3O3
Molecular Weight:
205.1702
MDL Number:
MFCD00452620
IUPAC Name:
4-(nitromethyl)-2H-phthalazin-1-one
InChI:
InChI=1S/C9H7N3O3/c13-9-7-4-2-1-3-6(7)8(10-11-9)5-12(14)15/h1-4H,5H2,(H,11,13)
InChI Key:
ZJFJGWQSWWFLRI-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)Cc1n[nH]c(=O)c2c1cccc2
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.049g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
205.173g/mol
Monoisotopic Mass:
205.049g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
87.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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