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

C7H6F3N3O4 — CID 134680634

IUPAC5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
SMILESNCc1c[nH]c(=O)c([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C7H6F3N3O4/c8-7(9,10)17-5-3(1-11)2-12-6(14)4(5)13(15)16/h2H,1,11H2,(H,12,14)
InChIKeyWLFKZZBMJPCVAS-UHFFFAOYSA-N
MW253.14 g/mol
LogP0.64
Rot. Bonds3

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

5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one (PubChem CID 134680634) has the molecular formula C7H6F3N3O4 and a molecular weight of 253.14 g/mol. Its IUPAC name is 5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one.

Molecular Properties

Compound Name5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
PubChem CID134680634
Molecular FormulaC7H6F3N3O4
Molecular Weight253.14 g/mol
Exact Mass253.03
IUPAC Name5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
SMILESNCc1c[nH]c(=O)c([N+](=O)[O-])c1OC(F)(F)F
InChIInChI=1S/C7H6F3N3O4/c8-7(9,10)17-5-3(1-11)2-12-6(14)4(5)13(15)16/h2H,1,11H2,(H,12,14)
InChIKeyWLFKZZBMJPCVAS-UHFFFAOYSA-N
XLogP0.64
TPSA111.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 50.64
H-Bond Donors ≤ 52
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

[6-methyl-4-nitro-5-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 134679983
3-(hydroxymethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 134666490
4-(chloromethyl)-5-nitro-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 134676871
5-amino-4-(aminomethyl)-3-(trifluoromethoxy)-1H-pyridin-2-one
CID 133086208
4-(aminomethyl)-6-nitro-3-(trifluoromethoxy)pyridin-2-amine
CID 119009076
6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134661463
4-nitro-2-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
CID 134679265
[4-methoxy-6-nitro-5-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 134677550
4-(aminomethyl)-6-iodo-5-(trifluoromethoxy)-1H-pyridin-2-one
CID 118806796
3-nitro-5-(trifluoromethoxy)-2-(trifluoromethyl)-1H-pyridin-4-one
CID 118833058
[5-methyl-6-nitro-2-(trifluoromethoxy)-3-pyridinyl]methanamine
CID 134678733
2-[4-methoxy-6-oxo-5-(trifluoromethoxy)-1H-pyridin-3-yl]acetic acid
CID 134665312

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one?
The IUPAC name of 5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one (CID 134680634) is 5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one.
What is the SMILES notation for 5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one?
The canonical SMILES for 5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one is NCc1c[nH]c(=O)c([N+](=O)[O-])c1OC(F)(F)F.
What is the InChIKey of 5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one?
The InChIKey is WLFKZZBMJPCVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3N3O4/c8-7(9,10)17-5-3(1-11)2-12-6(14)4(5)13(15)16/h2H,1,11H2,(H,12,14).
What are the key properties of 5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one?
5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one has a molecular weight of 253.14 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one is sourced from PubChem (CID 134680634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).