4-tert-butyl-2-iodocyclohexane-1-carbonitrile

C11H18IN — CID 14510688

IUPAC4-tert-butyl-2-iodocyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(I)C1
InChIInChI=1S/C11H18IN/c1-11(2,3)9-5-4-8(7-13)10(12)6-9/h8-10H,4-6H2,1-3H3
InChIKeyDQOFXAJMALUPAX-UHFFFAOYSA-N
MW291.18 g/mol
LogP3.78
Rot. Bonds

About 4-tert-butyl-2-iodocyclohexane-1-carbonitrile

4-tert-butyl-2-iodocyclohexane-1-carbonitrile (PubChem CID 14510688) has the molecular formula C11H18IN and a molecular weight of 291.18 g/mol. Its IUPAC name is 4-tert-butyl-2-iodocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-iodocyclohexane-1-carbonitrile
PubChem CID14510688
Molecular FormulaC11H18IN
Molecular Weight291.18 g/mol
Exact Mass291.05
IUPAC Name4-tert-butyl-2-iodocyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(I)C1
InChIInChI=1S/C11H18IN/c1-11(2,3)9-5-4-8(7-13)10(12)6-9/h8-10H,4-6H2,1-3H3
InChIKeyDQOFXAJMALUPAX-UHFFFAOYSA-N
XLogP3.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.18
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-ethoxycyclohexane-1-carbonitrile
CID 43292132
4-tert-butyl-2-propan-2-ylsulfonylcyclohexane-1-carbonitrile
CID 64691840
4-tert-butyl-2-(4-propylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 63514177
4-tert-butyl-2-cyclopentylsulfinylcyclohexane-1-carbonitrile
CID 64692748
4-tert-butyl-2-[cycloheptyl(methyl)amino]cyclohexane-1-carbonitrile
CID 43614074
4-tert-butyl-2-[cyclopentylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63632465
2-[butan-2-yl(methyl)amino]-4-tert-butylcyclohexane-1-carbonitrile
CID 43291990
2-(4-tert-butylcyclohexyl)oxolane-3-carbonitrile
CID 113428588
4-tert-butyl-2-(4-ethylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 43291751
4-tert-butyl-2-[3-(dimethylamino)propyl-methylamino]cyclohexane-1-carbonitrile
CID 63693484
4-tert-butyl-2-[cyclopropylmethyl(ethyl)amino]cyclohexane-1-carbonitrile
CID 63956800
4-tert-butyl-2-[cyclohexylmethyl(methyl)amino]cyclohexane-1-carbonitrile
CID 63513459

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-iodocyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-iodocyclohexane-1-carbonitrile (CID 14510688) is 4-tert-butyl-2-iodocyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-iodocyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-iodocyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)C(I)C1.
What is the InChIKey of 4-tert-butyl-2-iodocyclohexane-1-carbonitrile?
The InChIKey is DQOFXAJMALUPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18IN/c1-11(2,3)9-5-4-8(7-13)10(12)6-9/h8-10H,4-6H2,1-3H3.
What are the key properties of 4-tert-butyl-2-iodocyclohexane-1-carbonitrile?
4-tert-butyl-2-iodocyclohexane-1-carbonitrile has a molecular weight of 291.18 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-iodocyclohexane-1-carbonitrile is sourced from PubChem (CID 14510688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).