4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde

C8H8F2N2O2 — CID 130084649

IUPAC4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde
SMILESNCc1cc(C=O)[nH]c(=O)c1C(F)F
InChIInChI=1S/C8H8F2N2O2/c9-7(10)6-4(2-11)1-5(3-13)12-8(6)14/h1,3,7H,2,11H2,(H,12,14)
InChIKeyNRFUAWFDFJIAMG-UHFFFAOYSA-N
MW202.16 g/mol
LogP0.58
Rot. Bonds3

About 4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde

4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde (PubChem CID 130084649) has the molecular formula C8H8F2N2O2 and a molecular weight of 202.16 g/mol. Its IUPAC name is 4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde
PubChem CID130084649
Molecular FormulaC8H8F2N2O2
Molecular Weight202.16 g/mol
Exact Mass202.06
IUPAC Name4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde
SMILESNCc1cc(C=O)[nH]c(=O)c1C(F)F
InChIInChI=1S/C8H8F2N2O2/c9-7(10)6-4(2-11)1-5(3-13)12-8(6)14/h1,3,7H,2,11H2,(H,12,14)
InChIKeyNRFUAWFDFJIAMG-UHFFFAOYSA-N
XLogP0.58
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde?
The IUPAC name of 4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde (CID 130084649) is 4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde.
What is the SMILES notation for 4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde?
The canonical SMILES for 4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde is NCc1cc(C=O)[nH]c(=O)c1C(F)F.
What is the InChIKey of 4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde?
The InChIKey is NRFUAWFDFJIAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N2O2/c9-7(10)6-4(2-11)1-5(3-13)12-8(6)14/h1,3,7H,2,11H2,(H,12,14).
What are the key properties of 4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde?
4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde has a molecular weight of 202.16 g/mol, XLogP of 0.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-5-(difluoromethyl)-6-oxo-1H-pyridine-2-carbaldehyde is sourced from PubChem (CID 130084649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).