methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate

C9H11N3O6 — CID 63799397

IUPACmethyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate
SMILESCOC(=O)CCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O6/c1-18-7(13)3-2-4-11-5-6(12(16)17)8(14)10-9(11)15/h5H,2-4H2,1H3,(H,10,14,15)
InChIKeySGVABTFBTRTRSO-UHFFFAOYSA-N
MW257.20 g/mol
LogP-0.60
Rot. Bonds5

About methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate

methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate (PubChem CID 63799397) has the molecular formula C9H11N3O6 and a molecular weight of 257.20 g/mol. Its IUPAC name is methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate
PubChem CID63799397
Molecular FormulaC9H11N3O6
Molecular Weight257.20 g/mol
Exact Mass257.06
IUPAC Namemethyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate
SMILESCOC(=O)CCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C9H11N3O6/c1-18-7(13)3-2-4-11-5-6(12(16)17)8(14)10-9(11)15/h5H,2-4H2,1H3,(H,10,14,15)
InChIKeySGVABTFBTRTRSO-UHFFFAOYSA-N
XLogP-0.60
TPSA124.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.20
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate?
The IUPAC name of methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate (CID 63799397) is methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate.
What is the SMILES notation for methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate?
The canonical SMILES for methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate is COC(=O)CCCn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate?
The InChIKey is SGVABTFBTRTRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O6/c1-18-7(13)3-2-4-11-5-6(12(16)17)8(14)10-9(11)15/h5H,2-4H2,1H3,(H,10,14,15).
What are the key properties of methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate?
methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate has a molecular weight of 257.20 g/mol, XLogP of -0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-nitro-2,4-dioxopyrimidin-1-yl)butanoate is sourced from PubChem (CID 63799397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).