6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile

C11H6ClN3O2 — CID 71452588

IUPAC6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H6ClN3O2/c12-7-3-1-2-6(4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17)
InChIKeyZGXBMXMMDXGRMS-UHFFFAOYSA-N
MW247.64 g/mol
LogP1.26
Rot. Bonds1

About 6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile

6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile (PubChem CID 71452588) has the molecular formula C11H6ClN3O2 and a molecular weight of 247.64 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
PubChem CID71452588
Molecular FormulaC11H6ClN3O2
Molecular Weight247.64 g/mol
Exact Mass247.01
IUPAC Name6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H6ClN3O2/c12-7-3-1-2-6(4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17)
InChIKeyZGXBMXMMDXGRMS-UHFFFAOYSA-N
XLogP1.26
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

F3249-0161
CID 891947
4-(3-Chlorophenyl)-6-hydroxy-2-sulfanylpyrimidine-5-carbonitrile
CID 2031293
5-(3-Chlorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 11255489
5-(3-Chloro-4-fluorophenyl)-2,4,7-trioxo-1,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 134142610
4-(4-Chlorophenyl)-6-hydroxy-2-sulfanylpyrimidine-5-carbonitrile
CID 739115
6-(3-Chlorophenyl)-2-hydroxy-4-(trifluoromethyl)nicotinonitrile
CID 1477184
4-(3-chlorophenyl)-2-oxo-6-phenyl-1H-pyridine-3-carbonitrile
CID 19656382
1-[(3-Chlorophenyl)methyl]-2,4-dioxo-pyrimidine-5-carbonitrile
CID 2823141
1-[(3-Chlorophenyl)methyl]-5-methyl-pyrimidine-2,4-dione
CID 5276664
6-(4-fluorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 71452587
6-(4-Chlorophenyl)-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile
CID 5020140
1-(2-Chlorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
CID 239274

Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile (CID 71452588) is 6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(Cl)c2)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZGXBMXMMDXGRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClN3O2/c12-7-3-1-2-6(4-7)9-8(5-13)10(16)15-11(17)14-9/h1-4H,(H2,14,15,16,17).
What are the key properties of 6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 247.64 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 71452588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).