4-chloro-3-hydroxy-2,2-dimethylbutanenitrile

C6H10ClNO — CID 142227153

IUPAC4-chloro-3-hydroxy-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)C(O)CCl
InChIInChI=1S/C6H10ClNO/c1-6(2,4-8)5(9)3-7/h5,9H,3H2,1-2H3
InChIKeyIUMYZROYULDAEP-UHFFFAOYSA-N
MW147.60 g/mol
LogP1.14
Rot. Bonds2

About 4-chloro-3-hydroxy-2,2-dimethylbutanenitrile

4-chloro-3-hydroxy-2,2-dimethylbutanenitrile (PubChem CID 142227153) has the molecular formula C6H10ClNO and a molecular weight of 147.60 g/mol. Its IUPAC name is 4-chloro-3-hydroxy-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-chloro-3-hydroxy-2,2-dimethylbutanenitrile
PubChem CID142227153
Molecular FormulaC6H10ClNO
Molecular Weight147.60 g/mol
Exact Mass147.05
IUPAC Name4-chloro-3-hydroxy-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)C(O)CCl
InChIInChI=1S/C6H10ClNO/c1-6(2,4-8)5(9)3-7/h5,9H,3H2,1-2H3
InChIKeyIUMYZROYULDAEP-UHFFFAOYSA-N
XLogP1.14
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.60
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Chloro-3-(chloromethyl)-2,4-dihydroxy-3-methylbutanenitrile
CID 54494114
4-Chloro-2-ethyl-3-hydroxybutanenitrile
CID 87815474
2-(Dichloromethyl)-3-hydroxy-2-(hydroxymethyl)butanenitrile
CID 91050751
(3S)-4-chloro-2-ethyl-3-hydroxybutanenitrile
CID 91208361
4-Chloro-3-hydroxybutanenitrile;hydrate
CID 139941560
(2S)-4-chloro-2-ethyl-3-hydroxybutanenitrile
CID 140518730
(3R)-4-chloro-3-hydroxy-2-methylbutanenitrile
CID 173995206
CID 12794300
CID 12794300
2,2-Dichloro-3-hydroxy-4,4-dimethylpentanenitrile
CID 15534214
4-Chloro-2-hydroxy-3,3-dimethylbutanenitrile
CID 21768897
(2R)-4-chloro-2-hydroxy-3,3-dimethylbutanenitrile
CID 55298382
2-(Chloromethyl)-2-hydroxy-3,3-dimethylbutanenitrile
CID 55303372

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-hydroxy-2,2-dimethylbutanenitrile?
The IUPAC name of 4-chloro-3-hydroxy-2,2-dimethylbutanenitrile (CID 142227153) is 4-chloro-3-hydroxy-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-chloro-3-hydroxy-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-chloro-3-hydroxy-2,2-dimethylbutanenitrile is CC(C)(C#N)C(O)CCl.
What is the InChIKey of 4-chloro-3-hydroxy-2,2-dimethylbutanenitrile?
The InChIKey is IUMYZROYULDAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClNO/c1-6(2,4-8)5(9)3-7/h5,9H,3H2,1-2H3.
What are the key properties of 4-chloro-3-hydroxy-2,2-dimethylbutanenitrile?
4-chloro-3-hydroxy-2,2-dimethylbutanenitrile has a molecular weight of 147.60 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-hydroxy-2,2-dimethylbutanenitrile is sourced from PubChem (CID 142227153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).