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

C11H8ClN3O4 — CID 114676542

IUPAC5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
SMILESCc1cccc([N+](=O)[O-])c1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H8ClN3O4/c1-6-3-2-4-7(15(17)18)9(6)19-11-8(12)10(16)13-5-14-11/h2-5H,1H3,(H,13,14,16)
InChIKeyKKLHUOJGGWVSLS-UHFFFAOYSA-N
MW281.66 g/mol
LogP2.43
Rot. Bonds3

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

5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one (PubChem CID 114676542) has the molecular formula C11H8ClN3O4 and a molecular weight of 281.66 g/mol. Its IUPAC name is 5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
PubChem CID114676542
Molecular FormulaC11H8ClN3O4
Molecular Weight281.66 g/mol
Exact Mass281.02
IUPAC Name5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
SMILESCc1cccc([N+](=O)[O-])c1Oc1nc[nH]c(=O)c1Cl
InChIInChI=1S/C11H8ClN3O4/c1-6-3-2-4-7(15(17)18)9(6)19-11-8(12)10(16)13-5-14-11/h2-5H,1H3,(H,13,14,16)
InChIKeyKKLHUOJGGWVSLS-UHFFFAOYSA-N
XLogP2.43
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.66
LogP ≤ 52.43
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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Related Compounds

5-chloro-4-(2,4-dimethyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676370
4-(4-bromo-2-methyl-6-nitrophenoxy)-5-chloro-1H-pyrimidin-6-one
CID 114676504
5-chloro-4-(4,5-dichloro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 107501326
5-chloro-4-(5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676307
3-(bromomethyl)-2-(2-methyl-6-nitrophenoxy)pyridine
CID 114057069
5-chloro-4-(2-methoxy-5-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676324
5-bromo-4-(4-bromo-2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676506
5-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid
CID 107077957
5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
CID 136970951
5-chloro-4-(4-chloro-2-methylphenoxy)-1H-pyrimidin-6-one
CID 114676044
4-[4-(aminomethyl)-2,6-dimethylphenoxy]-5-chloro-1H-pyrimidin-6-one
CID 114585959
5-chloro-4-phenoxy-1H-pyrimidin-6-one
CID 114676015

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one (CID 114676542) is 5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one is Cc1cccc([N+](=O)[O-])c1Oc1nc[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one?
The InChIKey is KKLHUOJGGWVSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClN3O4/c1-6-3-2-4-7(15(17)18)9(6)19-11-8(12)10(16)13-5-14-11/h2-5H,1H3,(H,13,14,16).
What are the key properties of 5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one?
5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one has a molecular weight of 281.66 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-methyl-6-nitrophenoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).