6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile

C7H3ClF2N2O — CID 130070931

IUPAC6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]c(Cl)cc(=O)c1C(F)F
InChIInChI=1S/C7H3ClF2N2O/c8-5-1-4(13)6(7(9)10)3(2-11)12-5/h1,7H,(H,12,13)
InChIKeyQREOBUGACMKUIU-UHFFFAOYSA-N
MW204.56 g/mol
LogP1.84
Rot. Bonds1

About 6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile

6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile (PubChem CID 130070931) has the molecular formula C7H3ClF2N2O and a molecular weight of 204.56 g/mol. Its IUPAC name is 6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
PubChem CID130070931
Molecular FormulaC7H3ClF2N2O
Molecular Weight204.56 g/mol
Exact Mass203.99
IUPAC Name6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile
SMILESN#Cc1[nH]c(Cl)cc(=O)c1C(F)F
InChIInChI=1S/C7H3ClF2N2O/c8-5-1-4(13)6(7(9)10)3(2-11)12-5/h1,7H,(H,12,13)
InChIKeyQREOBUGACMKUIU-UHFFFAOYSA-N
XLogP1.84
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.56
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
The IUPAC name of 6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile (CID 130070931) is 6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile.
What is the SMILES notation for 6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
The canonical SMILES for 6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile is N#Cc1[nH]c(Cl)cc(=O)c1C(F)F.
What is the InChIKey of 6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
The InChIKey is QREOBUGACMKUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2N2O/c8-5-1-4(13)6(7(9)10)3(2-11)12-5/h1,7H,(H,12,13).
What are the key properties of 6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile?
6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile has a molecular weight of 204.56 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(difluoromethyl)-4-oxo-1H-pyridine-2-carbonitrile is sourced from PubChem (CID 130070931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).