4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one

C12H11N3O4 — CID 22537511

IUPAC4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one
SMILESCCc1ccc(Oc2nc[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4/c1-2-8-3-5-9(6-4-8)19-12-10(15(17)18)11(16)13-7-14-12/h3-7H,2H2,1H3,(H,13,14,16)
InChIKeyLWTSFIOXBPKPKY-UHFFFAOYSA-N
MW261.24 g/mol
LogP2.03
Rot. Bonds4

About 4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one

4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one (PubChem CID 22537511) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is 4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one
PubChem CID22537511
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Name4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one
SMILESCCc1ccc(Oc2nc[nH]c(=O)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H11N3O4/c1-2-8-3-5-9(6-4-8)19-12-10(15(17)18)11(16)13-7-14-12/h3-7H,2H2,1H3,(H,13,14,16)
InChIKeyLWTSFIOXBPKPKY-UHFFFAOYSA-N
XLogP2.03
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one (CID 22537511) is 4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one is CCc1ccc(Oc2nc[nH]c(=O)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is LWTSFIOXBPKPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-2-8-3-5-9(6-4-8)19-12-10(15(17)18)11(16)13-7-14-12/h3-7H,2H2,1H3,(H,13,14,16).
What are the key properties of 4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one?
4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 261.24 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenoxy)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 22537511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).