4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile

C13H17IN2O — CID 138702272

IUPAC4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C(=O)N2CC=C(I)CC2)CC1
InChIInChI=1S/C13H17IN2O/c14-12-5-7-16(8-6-12)13(17)11-3-1-10(9-15)2-4-11/h5,10-11H,1-4,6-8H2
InChIKeyNRAFWJXHAXXCFW-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.87
Rot. Bonds1

About 4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile

4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile (PubChem CID 138702272) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is 4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
PubChem CID138702272
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile
SMILESN#CC1CCC(C(=O)N2CC=C(I)CC2)CC1
InChIInChI=1S/C13H17IN2O/c14-12-5-7-16(8-6-12)13(17)11-3-1-10(9-15)2-4-11/h5,10-11H,1-4,6-8H2
InChIKeyNRAFWJXHAXXCFW-UHFFFAOYSA-N
XLogP2.87
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile (CID 138702272) is 4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile is N#CC1CCC(C(=O)N2CC=C(I)CC2)CC1.
What is the InChIKey of 4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
The InChIKey is NRAFWJXHAXXCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c14-12-5-7-16(8-6-12)13(17)11-3-1-10(9-15)2-4-11/h5,10-11H,1-4,6-8H2.
What are the key properties of 4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile?
4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile has a molecular weight of 344.20 g/mol, XLogP of 2.87, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-iodo-3,6-dihydro-2H-pyridine-1-carbonyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 138702272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).