3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate

C10H13N3O6 — CID 10265186

IUPAC3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate
SMILESCc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1CCCOC=O
InChIInChI=1S/C10H13N3O6/c1-7-8(13(17)18)9(15)11(2)10(16)12(7)4-3-5-19-6-14/h6H,3-5H2,1-2H3
InChIKeyUEWOEIKXEVETJF-UHFFFAOYSA-N
MW271.23 g/mol
LogP-0.67
Rot. Bonds6

About 3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate

3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate (PubChem CID 10265186) has the molecular formula C10H13N3O6 and a molecular weight of 271.23 g/mol. Its IUPAC name is 3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate.

Molecular Properties

Compound Name3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate
PubChem CID10265186
Molecular FormulaC10H13N3O6
Molecular Weight271.23 g/mol
Exact Mass271.08
IUPAC Name3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate
SMILESCc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1CCCOC=O
InChIInChI=1S/C10H13N3O6/c1-7-8(13(17)18)9(15)11(2)10(16)12(7)4-3-5-19-6-14/h6H,3-5H2,1-2H3
InChIKeyUEWOEIKXEVETJF-UHFFFAOYSA-N
XLogP-0.67
TPSA113.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate?
The IUPAC name of 3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate (CID 10265186) is 3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate.
What is the SMILES notation for 3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate?
The canonical SMILES for 3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate is Cc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1CCCOC=O.
What is the InChIKey of 3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate?
The InChIKey is UEWOEIKXEVETJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O6/c1-7-8(13(17)18)9(15)11(2)10(16)12(7)4-3-5-19-6-14/h6H,3-5H2,1-2H3.
What are the key properties of 3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate?
3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate has a molecular weight of 271.23 g/mol, XLogP of -0.67, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate is sourced from PubChem (CID 10265186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).