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100655-27-4 | Benzonitrile, 2-(dimethylamino)-5-formyl-
CAS No: 100655-27-4 Catalog No: AG0002KN MDL No:MFCD01313826
Product Description
Catalog Number:
AG0002KN
Chemical Name:
Benzonitrile, 2-(dimethylamino)-5-formyl-
CAS Number:
100655-27-4
Molecular Formula:
C10H10N2O
Molecular Weight:
174.1992
MDL Number:
MFCD01313826
IUPAC Name:
2-(dimethylamino)-5-formylbenzonitrile
InChI:
InChI=1S/C10H10N2O/c1-12(2)10-4-3-8(7-13)5-9(10)6-11/h3-5,7H,1-2H3
InChI Key:
QFGBDJDMBCDTFM-UHFFFAOYSA-N
SMILES:
N#Cc1cc(C=O)ccc1N(C)C
Properties
Complexity:
228
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.079g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
174.203g/mol
Monoisotopic Mass:
174.079g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
Literature
| Title | Journal |
|---|---|
| Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase. | Journal of medicinal chemistry 20110113 |
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