3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile

C17H12ClIN2O2 — CID 67127898

IUPAC3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile
SMILESCOCOc1ccc(C#Cc2cnc(C#N)c(Cl)c2I)c(C)c1
InChIInChI=1S/C17H12ClIN2O2/c1-11-7-14(23-10-22-2)6-5-12(11)3-4-13-9-21-15(8-20)16(18)17(13)19/h5-7,9H,10H2,1-2H3
InChIKeyMADPHOFBCNJVSP-UHFFFAOYSA-N
MW438.65 g/mol
LogP3.90
Rot. Bonds3

About 3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile

3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile (PubChem CID 67127898) has the molecular formula C17H12ClIN2O2 and a molecular weight of 438.65 g/mol. Its IUPAC name is 3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile
PubChem CID67127898
Molecular FormulaC17H12ClIN2O2
Molecular Weight438.65 g/mol
Exact Mass437.96
IUPAC Name3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile
SMILESCOCOc1ccc(C#Cc2cnc(C#N)c(Cl)c2I)c(C)c1
InChIInChI=1S/C17H12ClIN2O2/c1-11-7-14(23-10-22-2)6-5-12(11)3-4-13-9-21-15(8-20)16(18)17(13)19/h5-7,9H,10H2,1-2H3
InChIKeyMADPHOFBCNJVSP-UHFFFAOYSA-N
XLogP3.90
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.65
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile?
The IUPAC name of 3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile (CID 67127898) is 3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile is COCOc1ccc(C#Cc2cnc(C#N)c(Cl)c2I)c(C)c1.
What is the InChIKey of 3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile?
The InChIKey is MADPHOFBCNJVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClIN2O2/c1-11-7-14(23-10-22-2)6-5-12(11)3-4-13-9-21-15(8-20)16(18)17(13)19/h5-7,9H,10H2,1-2H3.
What are the key properties of 3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile?
3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile has a molecular weight of 438.65 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-iodo-5-[2-[4-(methoxymethoxy)-2-methylphenyl]ethynyl]pyridine-2-carbonitrile is sourced from PubChem (CID 67127898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).