3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile

C12H20INO — CID 88974486

IUPAC3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile
SMILESCC(C)[C@@H](I)C1CC(C)(C#N)CC1(C)O
InChIInChI=1S/C12H20INO/c1-8(2)10(13)9-5-11(3,7-14)6-12(9,4)15/h8-10,15H,5-6H2,1-4H3/t9?,10-,11?,12?/m1/s1
InChIKeyHVANYOJFWYGRLI-HPDCSRJSSA-N
MW321.20 g/mol
LogP3.14
Rot. Bonds2

About 3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile

3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile (PubChem CID 88974486) has the molecular formula C12H20INO and a molecular weight of 321.20 g/mol. Its IUPAC name is 3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile
PubChem CID88974486
Molecular FormulaC12H20INO
Molecular Weight321.20 g/mol
Exact Mass321.06
IUPAC Name3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile
SMILESCC(C)[C@@H](I)C1CC(C)(C#N)CC1(C)O
InChIInChI=1S/C12H20INO/c1-8(2)10(13)9-5-11(3,7-14)6-12(9,4)15/h8-10,15H,5-6H2,1-4H3/t9?,10-,11?,12?/m1/s1
InChIKeyHVANYOJFWYGRLI-HPDCSRJSSA-N
XLogP3.14
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aS,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
CID 164683917
(1R,3aS,6aR)-6-ethyl-6a-hydroxy-3,3-dimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
CID 164684528
(1R,3aS,6aR)-6a-hydroxy-3,3-dimethyl-6-propan-2-yl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
CID 164685459
(1R,3aS,6R,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
CID 10910397
(1R,3aS,6S,6aR)-6a-hydroxy-3,3,6-trimethyl-1,2,3a,4,5,6-hexahydropentalene-1-carbonitrile
CID 11790062
(1R,3aR,7aS)-1-hydroxy-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indene-3a-carbonitrile
CID 12128694
(1S,2S,3R)-3-hydroxy-1,2,3-trimethylcyclopentane-1-carbonitrile
CID 16742487
(1S,2S)-2-butyl-1-hydroxycyclopentane-1-carbonitrile
CID 71415294
(1S,2R)-2-Butyl-1-hydroxycyclopentane-1-carbonitrile
CID 71415297
(1R,2R)-2-Butyl-1-hydroxycyclopentane-1-carbonitrile
CID 71415300
(1R,2S)-2-Butyl-1-hydroxycyclopentane-1-carbonitrile
CID 71415303
3-Ethyl-1-(2-hydroxypropan-2-yl)cyclopentane-1-carbonitrile
CID 79129597

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile?
The IUPAC name of 3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile (CID 88974486) is 3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile?
The canonical SMILES for 3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile is CC(C)[C@@H](I)C1CC(C)(C#N)CC1(C)O.
What is the InChIKey of 3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile?
The InChIKey is HVANYOJFWYGRLI-HPDCSRJSSA-N. The full InChI is InChI=1S/C12H20INO/c1-8(2)10(13)9-5-11(3,7-14)6-12(9,4)15/h8-10,15H,5-6H2,1-4H3/t9?,10-,11?,12?/m1/s1.
What are the key properties of 3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile?
3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile has a molecular weight of 321.20 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(1R)-1-iodo-2-methylpropyl]-1,3-dimethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 88974486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).