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Home > Nitro Compounds > 1975-41-3
1975-41-3 | 4,7-Methano-1H-benzotriazole, 3a,4,5,6,7,7a-hexahydro-1-(4-nitrophenyl)-
CAS No: 1975-41-3 Catalog No: AG002AUO MDL No:
Product Description
Catalog Number:
AG002AUO
Chemical Name:
4,7-Methano-1H-benzotriazole, 3a,4,5,6,7,7a-hexahydro-1-(4-nitrophenyl)-
CAS Number:
1975-41-3
Molecular Formula:
C13H14N4O2
Molecular Weight:
258.2759
IUPAC Name:
5-(4-nitrophenyl)-3,4,5-triazatricyclo[5.2.1.02,6]dec-3-ene
InChI:
InChI=1S/C13H14N4O2/c18-17(19)11-5-3-10(4-6-11)16-13-9-2-1-8(7-9)12(13)14-15-16/h3-6,8-9,12-13H,1-2,7H2
InChI Key:
LEKLISBRPSSFFG-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)N1N=NC2C1C1CCC2C1
NSC Number:
149063
Properties
Complexity:
413
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.112g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
258.281g/mol
Monoisotopic Mass:
258.112g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
73.8A^2
Undefined Atom Stereocenter Count:
4
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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