5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride

C7H3ClF2N2O4 — CID 133103135

IUPAC5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride
SMILESO=C(Cl)c1c(C(F)F)c[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H3ClF2N2O4/c8-5(13)3-2(6(9)10)1-11-7(14)4(3)12(15)16/h1,6H,(H,11,14)
InChIKeyMLNICKVRWQJFDM-UHFFFAOYSA-N
MW252.56 g/mol
LogP1.60
Rot. Bonds3

About 5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride

5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride (PubChem CID 133103135) has the molecular formula C7H3ClF2N2O4 and a molecular weight of 252.56 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride.

Molecular Properties

Compound Name5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride
PubChem CID133103135
Molecular FormulaC7H3ClF2N2O4
Molecular Weight252.56 g/mol
Exact Mass251.97
IUPAC Name5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride
SMILESO=C(Cl)c1c(C(F)F)c[nH]c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H3ClF2N2O4/c8-5(13)3-2(6(9)10)1-11-7(14)4(3)12(15)16/h1,6H,(H,11,14)
InChIKeyMLNICKVRWQJFDM-UHFFFAOYSA-N
XLogP1.60
TPSA93.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.56
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'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 5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride?
The IUPAC name of 5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride (CID 133103135) is 5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride.
What is the SMILES notation for 5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride?
The canonical SMILES for 5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride is O=C(Cl)c1c(C(F)F)c[nH]c(=O)c1[N+](=O)[O-].
What is the InChIKey of 5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride?
The InChIKey is MLNICKVRWQJFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClF2N2O4/c8-5(13)3-2(6(9)10)1-11-7(14)4(3)12(15)16/h1,6H,(H,11,14).
What are the key properties of 5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride?
5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride has a molecular weight of 252.56 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-3-nitro-2-oxo-1H-pyridine-4-carbonyl chloride is sourced from PubChem (CID 133103135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).