5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one

C11H8ClN3O5 — CID 114676324

IUPAC5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one
SMILESCOc1ccc([N+](=O)[O-])cc1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H8ClN3O5/c1-19-7-3-2-6(15(17)18)4-8(7)20-11-9(12)10(16)13-5-14-11/h2-5H,1H3,(H,13,14,16)
InChIKeyIOEMIZJIQGKSIM-UHFFFAOYSA-N
MW297.65 g/mol
LogP2.13
Rot. Bonds4

About 5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one

5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one (PubChem CID 114676324) has the molecular formula C11H8ClN3O5 and a molecular weight of 297.65 g/mol. Its IUPAC name is 5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one
PubChem CID114676324
Molecular FormulaC11H8ClN3O5
Molecular Weight297.65 g/mol
Exact Mass297.02
IUPAC Name5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one
SMILESCOc1ccc([N+](=O)[O-])cc1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H8ClN3O5/c1-19-7-3-2-6(15(17)18)4-8(7)20-11-9(12)10(16)13-5-14-11/h2-5H,1H3,(H,13,14,16)
InChIKeyIOEMIZJIQGKSIM-UHFFFAOYSA-N
XLogP2.13
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.65
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 107501326
2-chloro-4-(2-methoxy-5-nitrophenoxy)-5-methylpyridine
CID 83268776
5-chloro-4-(5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676307
5-chloro-4-(2-methoxy-5-nitrophenoxy)pyrimidin-2-amine
CID 80870767
4-[4-(aminomethyl)-2-methoxyphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 114585927
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901
5-chloro-2-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 62493404
3-bromo-5-chloro-2-(2-methoxy-4-nitrophenoxy)pyridine
CID 114837726
5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676542
4-(4-bromo-2-fluorophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676189
6-(2-methoxy-5-nitrophenoxy)pyrimidin-4-amine
CID 80871254
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676504

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one (CID 114676324) is 5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one is COc1ccc([N+](=O)[O-])cc1Oc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one?
The InChIKey is IOEMIZJIQGKSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O5/c1-19-7-3-2-6(15(17)18)4-8(7)20-11-9(12)10(16)13-5-14-11/h2-5H,1H3,(H,13,14,16).
What are the key properties of 5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one?
5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one has a molecular weight of 297.65 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).