2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile

C9H15IN2 — CID 163932808

IUPAC2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile
SMILESCC(C)C1CN(C(C)(I)C#N)C1
InChIInChI=1S/C9H15IN2/c1-7(2)8-4-12(5-8)9(3,10)6-11/h7-8H,4-5H2,1-3H3
InChIKeyRKCYFOYZTRTBOX-UHFFFAOYSA-N
MW278.14 g/mol
LogP2.25
Rot. Bonds2

About 2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile

2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile (PubChem CID 163932808) has the molecular formula C9H15IN2 and a molecular weight of 278.14 g/mol. Its IUPAC name is 2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile.

Molecular Properties

Compound Name2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile
PubChem CID163932808
Molecular FormulaC9H15IN2
Molecular Weight278.14 g/mol
Exact Mass278.03
IUPAC Name2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile
SMILESCC(C)C1CN(C(C)(I)C#N)C1
InChIInChI=1S/C9H15IN2/c1-7(2)8-4-12(5-8)9(3,10)6-11/h7-8H,4-5H2,1-3H3
InChIKeyRKCYFOYZTRTBOX-UHFFFAOYSA-N
XLogP2.25
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-3-(3-propan-2-ylazetidin-1-yl)butan-2-ol
CID 106186739
2-(3-hydroxyazetidin-1-yl)-2,3-dimethylbutanenitrile
CID 121209924
2,2-dimethyl-4-(4-propan-2-ylpiperidin-1-yl)butanenitrile
CID 103925448
2-tert-butyl-5-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 154651567
1-(2,2-dimethylpropyl)-3-propan-2-ylazetidine
CID 130253781
2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile
CID 112697882
(3S)-3-propan-2-ylpiperidine-1-carbonitrile
CID 118445246
2-hydroxy-2-methyl-1-(3-propan-2-ylazetidin-1-yl)propan-1-one
CID 58054350
1-methyl-3-(3-propan-2-ylazetidin-1-yl)azetidine
CID 166046475
2-(cyclopropylamino)-2-methyl-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 103501799
2-tert-butyl-5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 174199616
1-(3-propan-2-ylazetidin-1-yl)ethanamine
CID 138747102

Frequently Asked Questions

What is the IUPAC name of 2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile?
The IUPAC name of 2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile (CID 163932808) is 2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile.
What is the SMILES notation for 2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile?
The canonical SMILES for 2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile is CC(C)C1CN(C(C)(I)C#N)C1.
What is the InChIKey of 2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile?
The InChIKey is RKCYFOYZTRTBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2/c1-7(2)8-4-12(5-8)9(3,10)6-11/h7-8H,4-5H2,1-3H3.
What are the key properties of 2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile?
2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile has a molecular weight of 278.14 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-2-(3-propan-2-ylazetidin-1-yl)propanenitrile is sourced from PubChem (CID 163932808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).