3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one

C18H13ClFN3O4 — CID 1490098

IUPAC3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one
SMILESCc1c(OCc2c(F)cccc2Cl)c(=O)ccn1-c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClFN3O4/c1-11-17(27-10-12-13(19)4-2-5-14(12)20)16(24)7-9-22(11)18-15(23(25)26)6-3-8-21-18/h2-9H,10H2,1H3
InChIKeyBKPOJADJSIYXAS-UHFFFAOYSA-N
MW389.77 g/mol
LogP3.82
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one

3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one (PubChem CID 1490098) has the molecular formula C18H13ClFN3O4 and a molecular weight of 389.77 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one
PubChem CID1490098
Molecular FormulaC18H13ClFN3O4
Molecular Weight389.77 g/mol
Exact Mass389.06
IUPAC Name3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one
SMILESCc1c(OCc2c(F)cccc2Cl)c(=O)ccn1-c1ncccc1[N+](=O)[O-]
InChIInChI=1S/C18H13ClFN3O4/c1-11-17(27-10-12-13(19)4-2-5-14(12)20)16(24)7-9-22(11)18-15(23(25)26)6-3-8-21-18/h2-9H,10H2,1H3
InChIKeyBKPOJADJSIYXAS-UHFFFAOYSA-N
XLogP3.82
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.77
LogP ≤ 53.82
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one (CID 1490098) is 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one is Cc1c(OCc2c(F)cccc2Cl)c(=O)ccn1-c1ncccc1[N+](=O)[O-].
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one?
The InChIKey is BKPOJADJSIYXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O4/c1-11-17(27-10-12-13(19)4-2-5-14(12)20)16(24)7-9-22(11)18-15(23(25)26)6-3-8-21-18/h2-9H,10H2,1H3.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one?
3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one has a molecular weight of 389.77 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methoxy]-2-methyl-1-(3-nitro-2-pyridinyl)pyridin-4-one is sourced from PubChem (CID 1490098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).