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

C12H7N3O4 — CID 13381269

IUPAC6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H7N3O4/c13-4-7-10(14-12(17)15-11(7)16)6-1-2-8-9(3-6)19-5-18-8/h1-3H,5H2,(H2,14,15,16,17)
InChIKeyFPRXNEWTDICSCD-UHFFFAOYSA-N
MW257.20 g/mol
LogP0.33
Rot. Bonds1

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

6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile (PubChem CID 13381269) has the molecular formula C12H7N3O4 and a molecular weight of 257.20 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
PubChem CID13381269
Molecular FormulaC12H7N3O4
Molecular Weight257.20 g/mol
Exact Mass257.04
IUPAC Name6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3c(c2)OCO3)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H7N3O4/c13-4-7-10(14-12(17)15-11(7)16)6-1-2-8-9(3-6)19-5-18-8/h1-3H,5H2,(H2,14,15,16,17)
InChIKeyFPRXNEWTDICSCD-UHFFFAOYSA-N
XLogP0.33
TPSA107.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-hydroxyphenyl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile
CID 71530939
6-(1,3-benzodioxol-5-yl)-2-oxo-4-thiophen-3-yl-1H-pyridine-3-carbonitrile
CID 45486507
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
CID 91872129
5-(1,3-benzodioxol-5-yl)-2H-triazole-4-carbonitrile
CID 6411540
5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazole-2-carbonitrile
CID 154190788
8-methyl-6-oxo-5H-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
CID 84625391
4-[6-(4-methoxyphenyl)-1,3-benzodioxol-5-yl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168585647
N-(1,3-benzodioxol-5-ylmethyl)-2-[(7-cyano-2,4-dioxo-1H-thieno[3,2-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 6499511
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
4-[3-(1,3-benzodioxol-5-yloxymethyl)-4-methoxyphenyl]-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584533
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)benzene-1,3-dicarbonitrile
CID 5344235
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-bromophenyl)pyridine-3-carbonitrile
CID 1102077

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile (CID 13381269) is 6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is FPRXNEWTDICSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3O4/c13-4-7-10(14-12(17)15-11(7)16)6-1-2-8-9(3-6)19-5-18-8/h1-3H,5H2,(H2,14,15,16,17).
What are the key properties of 6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile?
6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 257.20 g/mol, XLogP of 0.33, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yl)-2,4-dioxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 13381269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).