1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one

C13H7Cl2F3N2O3 — CID 1483043

IUPAC1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H7Cl2F3N2O3/c14-9-2-1-3-10(15)8(9)6-19-5-7(13(16,17)18)4-11(12(19)21)20(22)23/h1-5H,6H2
InChIKeyLTYDTUSBEKFFJD-UHFFFAOYSA-N
MW367.11 g/mol
LogP4.13
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one

1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one (PubChem CID 1483043) has the molecular formula C13H7Cl2F3N2O3 and a molecular weight of 367.11 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
PubChem CID1483043
Molecular FormulaC13H7Cl2F3N2O3
Molecular Weight367.11 g/mol
Exact Mass365.98
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1c(Cl)cccc1Cl
InChIInChI=1S/C13H7Cl2F3N2O3/c14-9-2-1-3-10(15)8(9)6-19-5-7(13(16,17)18)4-11(12(19)21)20(22)23/h1-5H,6H2
InChIKeyLTYDTUSBEKFFJD-UHFFFAOYSA-N
XLogP4.13
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.11
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one (CID 1483043) is 1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one is O=c1c([N+](=O)[O-])cc(C(F)(F)F)cn1Cc1c(Cl)cccc1Cl.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is LTYDTUSBEKFFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N2O3/c14-9-2-1-3-10(15)8(9)6-19-5-7(13(16,17)18)4-11(12(19)21)20(22)23/h1-5H,6H2.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one?
1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 367.11 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-3-nitro-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 1483043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).