ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate

C13H19N3O6 — CID 11130788

IUPACethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O6/c1-2-22-11(17)7-5-3-4-6-8-15-9-10(16(20)21)12(18)14-13(15)19/h9H,2-8H2,1H3,(H,14,18,19)
InChIKeyHREDNJPEDYYJSS-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.96
Rot. Bonds9

About ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate

ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate (PubChem CID 11130788) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate
PubChem CID11130788
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Nameethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate
SMILESCCOC(=O)CCCCCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O6/c1-2-22-11(17)7-5-3-4-6-8-15-9-10(16(20)21)12(18)14-13(15)19/h9H,2-8H2,1H3,(H,14,18,19)
InChIKeyHREDNJPEDYYJSS-UHFFFAOYSA-N
XLogP0.96
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate?
The IUPAC name of ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate (CID 11130788) is ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate.
What is the SMILES notation for ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate?
The canonical SMILES for ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate is CCOC(=O)CCCCCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate?
The InChIKey is HREDNJPEDYYJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-2-22-11(17)7-5-3-4-6-8-15-9-10(16(20)21)12(18)14-13(15)19/h9H,2-8H2,1H3,(H,14,18,19).
What are the key properties of ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate?
ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate has a molecular weight of 313.31 g/mol, XLogP of 0.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(5-nitro-2,4-dioxopyrimidin-1-yl)heptanoate is sourced from PubChem (CID 11130788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).