4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one

C7H4ClF3N2O4 — CID 134676871

IUPAC4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])c(CCl)c1OC(F)(F)F
InChIInChI=1S/C7H4ClF3N2O4/c8-1-3-4(13(15)16)2-12-6(14)5(3)17-7(9,10)11/h2H,1H2,(H,12,14)
InChIKeyCMCKKXJJJQOHDP-UHFFFAOYSA-N
MW272.57 g/mol
LogP1.92
Rot. Bonds3

About 4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one

4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one (PubChem CID 134676871) has the molecular formula C7H4ClF3N2O4 and a molecular weight of 272.57 g/mol. Its IUPAC name is 4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one
PubChem CID134676871
Molecular FormulaC7H4ClF3N2O4
Molecular Weight272.57 g/mol
Exact Mass271.98
IUPAC Name4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one
SMILESO=c1[nH]cc([N+](=O)[O-])c(CCl)c1OC(F)(F)F
InChIInChI=1S/C7H4ClF3N2O4/c8-1-3-4(13(15)16)2-12-6(14)5(3)17-7(9,10)11/h2H,1H2,(H,12,14)
InChIKeyCMCKKXJJJQOHDP-UHFFFAOYSA-N
XLogP1.92
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.57
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666490
3-(chloromethyl)-2-nitro-5-(trifluoromethoxy)-1H-pyridin-4-one
CID 134662680
4-(chloromethyl)-3-methoxy-5-nitro-2-(trifluoromethoxy)pyridine
CID 134681996
5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 134680634
5-amino-4-(aminomethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 133086208
methyl 5-(chloromethyl)-6-oxo-4-(trifluoromethoxy)-1H-pyridine-3-carboxylate
CID 134677251
4-(bromomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-2-one
CID 134680867
4-(bromomethyl)-5-methyl-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 130111918
2-[2-oxo-3-(trifluoromethoxy)-5-(trifluoromethyl)-1H-pyridin-4-yl]acetic acid
CID 134663224
4-(bromomethyl)-6-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carbaldehyde
CID 130112433
3-(chloromethyl)-4-nitro-1H-pyridin-2-one
CID 131187844
4-(bromomethyl)-5-(difluoromethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666315

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one?
The IUPAC name of 4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one (CID 134676871) is 4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one.
What is the SMILES notation for 4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one?
The canonical SMILES for 4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one is O=c1[nH]cc([N+](=O)[O-])c(CCl)c1OC(F)(F)F.
What is the InChIKey of 4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one?
The InChIKey is CMCKKXJJJQOHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3N2O4/c8-1-3-4(13(15)16)2-12-6(14)5(3)17-7(9,10)11/h2H,1H2,(H,12,14).
What are the key properties of 4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one?
4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one has a molecular weight of 272.57 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one is sourced from PubChem (CID 134676871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).