1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one

C14H11F3N2O4 — CID 30399814

IUPAC1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C14H11F3N2O4/c1-23-12-4-3-11(19(21)22)6-9(12)7-18-8-10(14(15,16)17)2-5-13(18)20/h2-6,8H,7H2,1H3
InChIKeySXKFDADYZDTJMX-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.83
Rot. Bonds4

About 1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one

1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 30399814) has the molecular formula C14H11F3N2O4 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID30399814
Molecular FormulaC14H11F3N2O4
Molecular Weight328.25 g/mol
Exact Mass328.07
IUPAC Name1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCOc1ccc([N+](=O)[O-])cc1Cn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C14H11F3N2O4/c1-23-12-4-3-11(19(21)22)6-9(12)7-18-8-10(14(15,16)17)2-5-13(18)20/h2-6,8H,7H2,1H3
InChIKeySXKFDADYZDTJMX-UHFFFAOYSA-N
XLogP2.83
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.83
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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Related Compounds

(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 2323635
(E)-N-[(4-chlorophenyl)methyl]-3-[2-(difluoromethoxy)-5-nitrophenyl]prop-2-enamide
CID 2323671
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 2323673
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[3-(difluoromethoxy)phenyl]prop-2-enamide
CID 6151899
(E)-N-[(5-fluoro-2-nitrophenyl)methyl]-3-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 156020375
1-[(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enoyl]-2,3-dihydropyridin-6-one
CID 118679079
1-(2,2-Dimethyl-6-nitro-2H-1-benzopyran-4-yl)-2(1H)-pyridinone
CID 14182606
1-[2,2-Bis(fluoromethyl)-6-nitrochromen-4-yl]pyrrolidin-2-one
CID 15841006
1-[2,2-Bis(fluoromethyl)-6-nitrochromen-4-yl]piperidin-2-one
CID 15841012
2,2-bisfluoromethyl-6-nitro-4-(1,2-dihydro-2-oxo-1-pyridyl)-2H-1-benzopyran
CID 21831314
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 2323614
(E)-3-[2-(difluoromethoxy)-5-nitrophenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 5877603

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one (CID 30399814) is 1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one is COc1ccc([N+](=O)[O-])cc1Cn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of 1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is SXKFDADYZDTJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O4/c1-23-12-4-3-11(19(21)22)6-9(12)7-18-8-10(14(15,16)17)2-5-13(18)20/h2-6,8H,7H2,1H3.
What are the key properties of 1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one?
1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 328.25 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-5-nitrophenyl)methyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 30399814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).