4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile

C16H14ClIN2O — CID 22715185

IUPAC4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile
SMILESN#Cc1ccc(Cl)cc1OC(CCCI)c1ccccn1
InChIInChI=1S/C16H14ClIN2O/c17-13-7-6-12(11-19)16(10-13)21-15(5-3-8-18)14-4-1-2-9-20-14/h1-2,4,6-7,9-10,15H,3,5,8H2
InChIKeyRNVVOEQWMBKPPL-UHFFFAOYSA-N
MW412.66 g/mol
LogP4.94
Rot. Bonds6

About 4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile

4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile (PubChem CID 22715185) has the molecular formula C16H14ClIN2O and a molecular weight of 412.66 g/mol. Its IUPAC name is 4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile
PubChem CID22715185
Molecular FormulaC16H14ClIN2O
Molecular Weight412.66 g/mol
Exact Mass411.98
IUPAC Name4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile
SMILESN#Cc1ccc(Cl)cc1OC(CCCI)c1ccccn1
InChIInChI=1S/C16H14ClIN2O/c17-13-7-6-12(11-19)16(10-13)21-15(5-3-8-18)14-4-1-2-9-20-14/h1-2,4,6-7,9-10,15H,3,5,8H2
InChIKeyRNVVOEQWMBKPPL-UHFFFAOYSA-N
XLogP4.94
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile?
The IUPAC name of 4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile (CID 22715185) is 4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile.
What is the SMILES notation for 4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile?
The canonical SMILES for 4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile is N#Cc1ccc(Cl)cc1OC(CCCI)c1ccccn1.
What is the InChIKey of 4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile?
The InChIKey is RNVVOEQWMBKPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClIN2O/c17-13-7-6-12(11-19)16(10-13)21-15(5-3-8-18)14-4-1-2-9-20-14/h1-2,4,6-7,9-10,15H,3,5,8H2.
What are the key properties of 4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile?
4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile has a molecular weight of 412.66 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(4-iodo-1-pyridin-2-ylbutoxy)benzonitrile is sourced from PubChem (CID 22715185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).