methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate

C10H7ClF2N2O2 — CID 133106381

IUPACmethyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ncc(C(F)F)c1CCl
InChIInChI=1S/C10H7ClF2N2O2/c1-17-10(16)8-5(2-11)6(9(12)13)4-15-7(8)3-14/h4,9H,2H2,1H3
InChIKeyKDEFVOURAWQOOG-UHFFFAOYSA-N
MW260.63 g/mol
LogP2.42
Rot. Bonds3

About methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate

methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 133106381) has the molecular formula C10H7ClF2N2O2 and a molecular weight of 260.63 g/mol. Its IUPAC name is methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
PubChem CID133106381
Molecular FormulaC10H7ClF2N2O2
Molecular Weight260.63 g/mol
Exact Mass260.02
IUPAC Namemethyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1c(C#N)ncc(C(F)F)c1CCl
InChIInChI=1S/C10H7ClF2N2O2/c1-17-10(16)8-5(2-11)6(9(12)13)4-15-7(8)3-14/h4,9H,2H2,1H3
InChIKeyKDEFVOURAWQOOG-UHFFFAOYSA-N
XLogP2.42
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.63
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-chloro-2-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134674118
ethyl 2-[3-(chloromethyl)-2-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 133106105
3-(chloromethyl)-5-(difluoromethyl)-4-(hydroxymethyl)pyridine-2-carbonitrile
CID 130079090
methyl 2-[2-cyano-5-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 133107684
methyl 6-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate
CID 133107008
methyl 6-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134664019
methyl 2-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134683469
ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134685855
methyl 6-cyano-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134673866
2-[4-(chloromethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetic acid
CID 118807262
ethyl 3-bromo-2-cyano-5-(difluoromethyl)pyridine-4-carboxylate
CID 134677907
ethyl 2-[4-(chloromethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 133106920

Frequently Asked Questions

What is the IUPAC name of methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate (CID 133106381) is methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate is COC(=O)c1c(C#N)ncc(C(F)F)c1CCl.
What is the InChIKey of methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is KDEFVOURAWQOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2N2O2/c1-17-10(16)8-5(2-11)6(9(12)13)4-15-7(8)3-14/h4,9H,2H2,1H3.
What are the key properties of methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate?
methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 260.63 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(chloromethyl)-2-cyano-5-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 133106381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).