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88297-20-5 | Pyridine, 4-(1H-pyrrol-1-ylmethyl)-, compd. with 2,4,6-trinitrophenol(1:1)
CAS No: 88297-20-5 Catalog No: AG00499V MDL No:
Product Description
Catalog Number:
AG00499V
Chemical Name:
Pyridine, 4-(1H-pyrrol-1-ylmethyl)-, compd. with 2,4,6-trinitrophenol(1:1)
CAS Number:
88297-20-5
Molecular Formula:
C16H13N5O7
Molecular Weight:
387.3037
IUPAC Name:
4-(pyrrol-1-ylmethyl)pyridine;2,4,6-trinitrophenol
InChI:
InChI=1S/C10H10N2.C6H3N3O7/c1-2-8-12(7-1)9-10-3-5-11-6-4-10;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-8H,9H2;1-2,10H
InChI Key:
JMWJLDVHXUVABX-UHFFFAOYSA-N
SMILES:
n1ccc(cc1)Cn1cccc1.[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])O
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
387.081g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
387.308g/mol
Monoisotopic Mass:
387.081g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
176A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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