methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate

C9H5ClF2N2O2 — CID 130071371

IUPACmethyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(C(F)F)nc1Cl
InChIInChI=1S/C9H5ClF2N2O2/c1-16-9(15)5-2-4(3-13)6(8(11)12)14-7(5)10/h2,8H,1H3
InChIKeyXZXQANXOZPUUGX-UHFFFAOYSA-N
MW246.60 g/mol
LogP2.33
Rot. Bonds2

About methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate

methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 130071371) has the molecular formula C9H5ClF2N2O2 and a molecular weight of 246.60 g/mol. Its IUPAC name is methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate
PubChem CID130071371
Molecular FormulaC9H5ClF2N2O2
Molecular Weight246.60 g/mol
Exact Mass246.00
IUPAC Namemethyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C#N)c(C(F)F)nc1Cl
InChIInChI=1S/C9H5ClF2N2O2/c1-16-9(15)5-2-4(3-13)6(8(11)12)14-7(5)10/h2,8H,1H3
InChIKeyXZXQANXOZPUUGX-UHFFFAOYSA-N
XLogP2.33
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.60
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5,6-dichloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 130099415
ethyl 6-chloro-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 86618293
methyl 2-[6-chloro-5-cyano-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134685308
5-cyano-6-(difluoromethyl)-3-methoxypyridine-2-carbonyl chloride
CID 134685714
methyl 5-cyano-4-(difluoromethyl)-2-methylbenzoate
CID 134649599
methyl 2-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130074421
5-cyano-6-(difluoromethyl)-2-fluoropyridine-3-carboxylic acid
CID 130076275
methyl 4-chloro-5-cyano-2-(hydroxymethyl)benzoate
CID 131393938
methyl 5-cyano-4-(difluoromethyl)-2-iodobenzoate
CID 131322714
methyl 5-cyano-2-(difluoromethyl)-4-methylbenzoate
CID 134646953
methyl 5-amino-4-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 130103660
methyl 4-cyano-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 130077676

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate (CID 130071371) is methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C#N)c(C(F)F)nc1Cl.
What is the InChIKey of methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is XZXQANXOZPUUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClF2N2O2/c1-16-9(15)5-2-4(3-13)6(8(11)12)14-7(5)10/h2,8H,1H3.
What are the key properties of methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate?
methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 246.60 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-cyano-6-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 130071371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).