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Home > Nitro Compounds > 1245771-56-5
1245771-56-5 | 3-[(4-Nitro-1H-pyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CAS No: 1245771-56-5 Catalog No: AG00HHP8 MDL No:MFCD16345413
Product Description
Catalog Number:
AG00HHP8
Chemical Name:
3-[(4-Nitro-1H-pyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CAS Number:
1245771-56-5
Molecular Formula:
C11H14N6O2
Molecular Weight:
262.2679
MDL Number:
MFCD16345413
IUPAC Name:
3-[(4-nitropyrazol-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
InChI:
InChI=1S/C11H14N6O2/c18-17(19)9-6-12-15(7-9)8-11-14-13-10-4-2-1-3-5-16(10)11/h6-7H,1-5,8H2
InChI Key:
AFYYRLQUTPSZJW-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cnn(c1)Cc1nnc2n1CCCCC2
Properties
Complexity:
336
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
262.118g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
262.273g/mol
Monoisotopic Mass:
262.118g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
94.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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