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Home > Nitro Compounds > 477766-89-5
477766-89-5 | 4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexaazatricyclo[7.3.0.0^{3,7}]dodeca-4,9,11-triene
CAS No: 477766-89-5 Catalog No: AG00INQC MDL No:MFCD01871451
Product Description
Catalog Number:
AG00INQC
Chemical Name:
4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexaazatricyclo[7.3.0.0^{3,7}]dodeca-4,9,11-triene
CAS Number:
477766-89-5
Molecular Formula:
C14H15N7O2
Molecular Weight:
313.3146
MDL Number:
MFCD01871451
IUPAC Name:
4,7-dimethyl-2-(4-nitrophenyl)-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-4,9,11-triene
InChI:
InChI=1S/C14H15N7O2/c1-8-11-12(9-3-5-10(6-4-9)21(22)23)20-13(15-7-16-20)17-14(11,2)19-18-8/h3-7,11-12,19H,1-2H3,(H,15,16,17)
InChI Key:
KNJBPUYAXUVFLK-UHFFFAOYSA-N
SMILES:
CC1=NNC2(C1C(c1ccc(cc1)[N+](=O)[O-])n1ncnc1N2)C
Properties
Complexity:
528
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
313.129g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
313.321g/mol
Monoisotopic Mass:
313.129g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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