2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile

C14H13N3O3 — CID 46516132

IUPAC2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile
SMILESCn1c(COc2ccccc2C#N)cc(=O)n(C)c1=O
InChIInChI=1S/C14H13N3O3/c1-16-11(7-13(18)17(2)14(16)19)9-20-12-6-4-3-5-10(12)8-15/h3-7H,9H2,1-2H3
InChIKeyAUMDFUXBHZHMLE-UHFFFAOYSA-N
MW271.28 g/mol
LogP0.53
Rot. Bonds3

About 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile

2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile (PubChem CID 46516132) has the molecular formula C14H13N3O3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile
PubChem CID46516132
Molecular FormulaC14H13N3O3
Molecular Weight271.28 g/mol
Exact Mass271.10
IUPAC Name2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile
SMILESCn1c(COc2ccccc2C#N)cc(=O)n(C)c1=O
InChIInChI=1S/C14H13N3O3/c1-16-11(7-13(18)17(2)14(16)19)9-20-12-6-4-3-5-10(12)8-15/h3-7H,9H2,1-2H3
InChIKeyAUMDFUXBHZHMLE-UHFFFAOYSA-N
XLogP0.53
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-phenylmethoxybenzonitrile;propane
CID 142369146
2-[2-(3-ethyl-2,6-dioxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63800667
2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzonitrile
CID 65416219
6-[(5,6-dimethylpyridazin-3-yl)oxymethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 56782712
2-[3-(2-oxo-1-pyridinyl)propoxy]benzonitrile
CID 43289161
2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]benzonitrile
CID 934406
2-[[2-[2-(2-methylphenyl)ethynyl]phenyl]methoxy]benzonitrile
CID 122386147
2-(methoxymethoxy)benzonitrile
CID 10352018
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 46675232
2-[2-(5-fluoro-2-oxo-1-pyridinyl)ethoxy]benzonitrile
CID 99831528
5-[(2-cyanophenoxy)methyl]furan-3-carboxylic acid
CID 62269373
2-(cyanomethoxy)benzonitrile
CID 4156437

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile?
The IUPAC name of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile (CID 46516132) is 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile?
The canonical SMILES for 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile is Cn1c(COc2ccccc2C#N)cc(=O)n(C)c1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile?
The InChIKey is AUMDFUXBHZHMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3/c1-16-11(7-13(18)17(2)14(16)19)9-20-12-6-4-3-5-10(12)8-15/h3-7H,9H2,1-2H3.
What are the key properties of 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile?
2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile has a molecular weight of 271.28 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzonitrile is sourced from PubChem (CID 46516132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).