nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

C14H22N2O4 — CID 14407297

IUPACnonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C14H22N2O4/c1-2-3-4-5-6-7-8-9-20-13(18)11-10-12(17)16-14(19)15-11/h10H,2-9H2,1H3,(H2,15,16,17,19)
InChIKeyZZEAQEMSMQOUCP-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.97
Rot. Bonds9

About nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate

nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (PubChem CID 14407297) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.

Molecular Properties

Compound Namenonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
PubChem CID14407297
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namenonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate
SMILESCCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1
InChIInChI=1S/C14H22N2O4/c1-2-3-4-5-6-7-8-9-20-13(18)11-10-12(17)16-14(19)15-11/h10H,2-9H2,1H3,(H2,15,16,17,19)
InChIKeyZZEAQEMSMQOUCP-UHFFFAOYSA-N
XLogP1.97
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The IUPAC name of nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate (CID 14407297) is nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate.
What is the SMILES notation for nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The canonical SMILES for nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is CCCCCCCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1.
What is the InChIKey of nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
The InChIKey is ZZEAQEMSMQOUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-2-3-4-5-6-7-8-9-20-13(18)11-10-12(17)16-14(19)15-11/h10H,2-9H2,1H3,(H2,15,16,17,19).
What are the key properties of nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate?
nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 1.97, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2,4-dioxo-1H-pyrimidine-6-carboxylate is sourced from PubChem (CID 14407297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).