6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one

C12H9ClFN3O3 — CID 114581953

IUPAC6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H9ClFN3O3/c1-7-15-11(13)5-12(18)16(7)6-8-2-3-10(17(19)20)9(14)4-8/h2-5H,6H2,1H3
InChIKeySKSVLTPQQGTBCW-UHFFFAOYSA-N
MW297.67 g/mol
LogP2.30
Rot. Bonds3

About 6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one

6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one (PubChem CID 114581953) has the molecular formula C12H9ClFN3O3 and a molecular weight of 297.67 g/mol. Its IUPAC name is 6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one
PubChem CID114581953
Molecular FormulaC12H9ClFN3O3
Molecular Weight297.67 g/mol
Exact Mass297.03
IUPAC Name6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one
SMILESCc1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C12H9ClFN3O3/c1-7-15-11(13)5-12(18)16(7)6-8-2-3-10(17(19)20)9(14)4-8/h2-5H,6H2,1H3
InChIKeySKSVLTPQQGTBCW-UHFFFAOYSA-N
XLogP2.30
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.67
LogP ≤ 52.30
H-Bond Donors ≤ 50
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 6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one (CID 114581953) is 6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one is Cc1nc(Cl)cc(=O)n1Cc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one?
The InChIKey is SKSVLTPQQGTBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFN3O3/c1-7-15-11(13)5-12(18)16(7)6-8-2-3-10(17(19)20)9(14)4-8/h2-5H,6H2,1H3.
What are the key properties of 6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one?
6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one has a molecular weight of 297.67 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3-fluoro-4-nitrophenyl)methyl]-2-methylpyrimidin-4-one is sourced from PubChem (CID 114581953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).