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Home > Nitro Compounds > 1245772-20-6
1245772-20-6 | 3-[(3-Methoxy-4-nitro-1H-pyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CAS No: 1245772-20-6 Catalog No: AG00HHPA MDL No:MFCD16345369
Product Description
Catalog Number:
AG00HHPA
Chemical Name:
3-[(3-Methoxy-4-nitro-1H-pyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CAS Number:
1245772-20-6
Molecular Formula:
C12H16N6O3
Molecular Weight:
292.2938
MDL Number:
MFCD16345369
IUPAC Name:
3-[(3-methoxy-4-nitropyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
InChI:
InChI=1S/C12H16N6O3/c1-21-12-9(18(19)20)7-16(15-12)8-11-14-13-10-5-3-2-4-6-17(10)11/h7H,2-6,8H2,1H3
InChI Key:
INAHLKRMDWGPHW-UHFFFAOYSA-N
SMILES:
COc1nn(cc1[N+](=O)[O-])Cc1nnc2n1CCCCC2
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
292.128g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
292.299g/mol
Monoisotopic Mass:
292.128g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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