5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile

C13H15IN2O — CID 69071631

IUPAC5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
SMILESN#Cc1cc(I)ccc1OCCN1CCCC1
InChIInChI=1S/C13H15IN2O/c14-12-3-4-13(11(9-12)10-15)17-8-7-16-5-1-2-6-16/h3-4,9H,1-2,5-8H2
InChIKeyVMSMVACZVCACDN-UHFFFAOYSA-N
MW342.18 g/mol
LogP2.64
Rot. Bonds4

About 5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile

5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile (PubChem CID 69071631) has the molecular formula C13H15IN2O and a molecular weight of 342.18 g/mol. Its IUPAC name is 5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile.

Molecular Properties

Compound Name5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
PubChem CID69071631
Molecular FormulaC13H15IN2O
Molecular Weight342.18 g/mol
Exact Mass342.02
IUPAC Name5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
SMILESN#Cc1cc(I)ccc1OCCN1CCCC1
InChIInChI=1S/C13H15IN2O/c14-12-3-4-13(11(9-12)10-15)17-8-7-16-5-1-2-6-16/h3-4,9H,1-2,5-8H2
InChIKeyVMSMVACZVCACDN-UHFFFAOYSA-N
XLogP2.64
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22682611
2-methyl-4-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 81281553
4-methyl-3-(2-piperidin-1-ylethoxy)benzonitrile
CID 103760393
4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 61104600
3-methoxy-2-(2-pyrrolidin-1-ylethoxy)benzonitrile
CID 22684728
1-[2-(2-cyanophenoxy)ethyl]piperidine-4-carboxamide
CID 43288683
3-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-ol
CID 60800600
3-methyl-2-(2-piperidin-1-ylethoxy)benzonitrile
CID 107107531
6-(2-pyrrolidin-1-ylethoxy)pyridine-3-carbonitrile
CID 55137110
2-[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethoxy]benzonitrile
CID 86825032
6-iodo-2-(2-pyrrolidin-1-ylethoxy)quinoxaline
CID 69085291
4-amino-3-(2-pyrrolidin-1-ylethoxy)benzoic acid
CID 82796589

Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The IUPAC name of 5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile (CID 69071631) is 5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile.
What is the SMILES notation for 5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The canonical SMILES for 5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile is N#Cc1cc(I)ccc1OCCN1CCCC1.
What is the InChIKey of 5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
The InChIKey is VMSMVACZVCACDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN2O/c14-12-3-4-13(11(9-12)10-15)17-8-7-16-5-1-2-6-16/h3-4,9H,1-2,5-8H2.
What are the key properties of 5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile?
5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile has a molecular weight of 342.18 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-(2-pyrrolidin-1-ylethoxy)benzonitrile is sourced from PubChem (CID 69071631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).