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87388-11-2 | 1H-Pyrrole-3-carbonitrile, 4-[4-(dimethylamino)phenyl]-
CAS No: 87388-11-2 Catalog No: AG004NTM MDL No:
Product Description
Catalog Number:
AG004NTM
Chemical Name:
1H-Pyrrole-3-carbonitrile, 4-[4-(dimethylamino)phenyl]-
CAS Number:
87388-11-2
Molecular Formula:
C13H13N3
Molecular Weight:
211.2624
IUPAC Name:
4-[4-(dimethylamino)phenyl]-1H-pyrrole-3-carbonitrile
InChI:
InChI=1S/C13H13N3/c1-16(2)12-5-3-10(4-6-12)13-9-15-8-11(13)7-14/h3-6,8-9,15H,1-2H3
InChI Key:
QZKUCJZXMBKZPB-UHFFFAOYSA-N
SMILES:
N#Cc1c[nH]cc1c1ccc(cc1)N(C)C
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.111g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
211.268g/mol
Monoisotopic Mass:
211.111g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
42.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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