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115839-41-3 | 1H-Pyrrolo[1,2-a][1,4]diazepine-2(3H)-acetonitrile, hexahydro-
CAS No: 115839-41-3 Catalog No: AG000GXD MDL No:
Product Description
Catalog Number:
AG000GXD
Chemical Name:
1H-Pyrrolo[1,2-a][1,4]diazepine-2(3H)-acetonitrile, hexahydro-
CAS Number:
115839-41-3
Molecular Formula:
C10H17N3
Molecular Weight:
179.2621
IUPAC Name:
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)acetonitrile
InChI:
InChI=1S/C10H17N3/c11-4-8-12-5-2-7-13-6-1-3-10(13)9-12/h10H,1-3,5-9H2
InChI Key:
OHLKZHVSUNAHPA-UHFFFAOYSA-N
SMILES:
N#CCN1CCCN2C(C1)CCC2
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.142g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
179.267g/mol
Monoisotopic Mass:
179.142g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
30.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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