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2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

2-[(6-chloro-3-methyl-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile

CAS: 865758-96-9

Formula: C13H10ClN3O2

SMILES: CN1C(=O)C=C(Cl)N(CC2=CC=CC=C2C#N)C1=O

IUPAC: 2-[(6-chloro-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)methyl]benzonitrile

InChI: InChI=1S/C13H10ClN3O2/c1-16-12(18)6-11(14)17(13(16)19)8-10-5-3-2-4-9(10)7-15/h2-6H,8H2,1H3

Composition: C (56.64%), H (3.66%), Cl (12.86%), N (15.24%), O (11.61%)

Molar Mass: 275.69

Atom Count: 29

Heavy Atom Count: 19

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 275.0461543
Formal Charge 0
FSP3 0.15
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 0
InChIKey BVUJISIVAHYNLI-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 80.95
Topological Polar Surface Area 64.41
Polarizability 26.56
Ring Count 2
Rotatable Bond Count 2

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