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Home > Pyridines > 1311313-85-5
1311313-85-5 | 5-(pyridin-3-yl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-7-one
CAS No: 1311313-85-5 Catalog No: AG01AI9O MDL No:MFCD18917267
Product Description
Catalog Number:
AG01AI9O
Chemical Name:
5-(pyridin-3-yl)-2,3,6,7-tetrahydro-1H-1,4-diazepin-7-one
CAS Number:
1311313-85-5
Molecular Formula:
C10H11N3O
Molecular Weight:
189.2138
MDL Number:
MFCD18917267
IUPAC Name:
5-pyridin-3-yl-1,2,3,6-tetrahydro-1,4-diazepin-7-one
InChI:
InChI=1S/C10H11N3O/c14-10-6-9(12-4-5-13-10)8-2-1-3-11-7-8/h1-3,7H,4-6H2,(H,13,14)
InChI Key:
VECAHXXHWPTURX-UHFFFAOYSA-N
SMILES:
O=C1NCCN=C(C1)c1cccnc1
Properties
Complexity:
250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.09g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
189.218g/mol
Monoisotopic Mass:
189.09g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.2
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