1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile

C12H5ClN4O2 — CID 20519644

IUPAC1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cc(Cl)ccc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H5ClN4O2/c13-9-1-2-10(7(3-9)4-14)17-6-8(5-15)11(18)16-12(17)19/h1-3,6H,(H,16,18,19)
InChIKeyOZMUXFQFUJCZLC-UHFFFAOYSA-N
MW272.65 g/mol
LogP0.92
Rot. Bonds1

About 1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile

1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile (PubChem CID 20519644) has the molecular formula C12H5ClN4O2 and a molecular weight of 272.65 g/mol. Its IUPAC name is 1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile
PubChem CID20519644
Molecular FormulaC12H5ClN4O2
Molecular Weight272.65 g/mol
Exact Mass272.01
IUPAC Name1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile
SMILESN#Cc1cc(Cl)ccc1-n1cc(C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H5ClN4O2/c13-9-1-2-10(7(3-9)4-14)17-6-8(5-15)11(18)16-12(17)19/h1-3,6H,(H,16,18,19)
InChIKeyOZMUXFQFUJCZLC-UHFFFAOYSA-N
XLogP0.92
TPSA102.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.65
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The IUPAC name of 1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile (CID 20519644) is 1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile.
What is the SMILES notation for 1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The canonical SMILES for 1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile is N#Cc1cc(Cl)ccc1-n1cc(C#N)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
The InChIKey is OZMUXFQFUJCZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClN4O2/c13-9-1-2-10(7(3-9)4-14)17-6-8(5-15)11(18)16-12(17)19/h1-3,6H,(H,16,18,19).
What are the key properties of 1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile?
1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile has a molecular weight of 272.65 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-cyanophenyl)-2,4-dioxopyrimidine-5-carbonitrile is sourced from PubChem (CID 20519644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).