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100713-02-8 | Ethanone, 1-[1-(phenylmethyl)-1H-pyrrol-2-yl]-
CAS No: 100713-02-8 Catalog No: AG0002PR MDL No:
Product Description
Catalog Number:
AG0002PR
Chemical Name:
Ethanone, 1-[1-(phenylmethyl)-1H-pyrrol-2-yl]-
CAS Number:
100713-02-8
Molecular Formula:
C13H13NO
Molecular Weight:
199.2484
IUPAC Name:
1-(1-benzylpyrrol-2-yl)ethanone
InChI:
InChI=1S/C13H13NO/c1-11(15)13-8-5-9-14(13)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3
InChI Key:
ZXKCNDMXROKKRO-UHFFFAOYSA-N
SMILES:
CC(=O)c1cccn1Cc1ccccc1
Properties
Complexity:
221
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
199.1g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
199.253g/mol
Monoisotopic Mass:
199.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
22A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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