4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile

C13H10ClN3O3 — CID 106793156

IUPAC4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2cc(Cl)c(=O)[nH]c2=O)ccc1C#N
InChIInChI=1S/C13H10ClN3O3/c1-20-11-4-8(2-3-9(11)5-15)6-17-7-10(14)12(18)16-13(17)19/h2-4,7H,6H2,1H3,(H,16,18,19)
InChIKeyNFQLMZLRGAJPDS-UHFFFAOYSA-N
MW291.69 g/mol
LogP1.12
Rot. Bonds3

About 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile

4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 106793156) has the molecular formula C13H10ClN3O3 and a molecular weight of 291.69 g/mol. Its IUPAC name is 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID106793156
Molecular FormulaC13H10ClN3O3
Molecular Weight291.69 g/mol
Exact Mass291.04
IUPAC Name4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(Cn2cc(Cl)c(=O)[nH]c2=O)ccc1C#N
InChIInChI=1S/C13H10ClN3O3/c1-20-11-4-8(2-3-9(11)5-15)6-17-7-10(14)12(18)16-13(17)19/h2-4,7H,6H2,1H3,(H,16,18,19)
InChIKeyNFQLMZLRGAJPDS-UHFFFAOYSA-N
XLogP1.12
TPSA87.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.69
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760336
3-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]benzonitrile
CID 66423584
1-[(3-chloro-4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79875215
5-chloro-1-[(3-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 66425761
4-[(2,4-dioxo-1H-pyrimidin-3-yl)methyl]-2-methoxybenzonitrile
CID 107103957
5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344387
1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 106792177
4-[(4,5-dichloro-6-oxopyridazin-1-yl)methyl]-2-methoxybenzonitrile
CID 106793163
1-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 2823148
1-[(4-cyanophenyl)methyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 112731665
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
1-[(5-amino-2-methoxyphenyl)methyl]-5-chloropyrimidine-2,4-dione
CID 66423554

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile (CID 106793156) is 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile is COc1cc(Cn2cc(Cl)c(=O)[nH]c2=O)ccc1C#N.
What is the InChIKey of 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is NFQLMZLRGAJPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O3/c1-20-11-4-8(2-3-9(11)5-15)6-17-7-10(14)12(18)16-13(17)19/h2-4,7H,6H2,1H3,(H,16,18,19).
What are the key properties of 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile?
4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 291.69 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106793156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).