2-tert-butyl-3-chlorobut-2-enedinitrile

C8H9ClN2 — CID 139913052

IUPAC2-tert-butyl-3-chlorobut-2-enedinitrile
SMILESCC(C)(C)C(C#N)=C(Cl)C#N
InChIInChI=1S/C8H9ClN2/c1-8(2,3)6(4-10)7(9)5-11/h1-3H3
InChIKeyHKEZSUOFFIRKIW-UHFFFAOYSA-N
MW168.63 g/mol
LogP2.57
Rot. Bonds

About 2-tert-butyl-3-chlorobut-2-enedinitrile

2-tert-butyl-3-chlorobut-2-enedinitrile (PubChem CID 139913052) has the molecular formula C8H9ClN2 and a molecular weight of 168.63 g/mol. Its IUPAC name is 2-tert-butyl-3-chlorobut-2-enedinitrile.

Molecular Properties

Compound Name2-tert-butyl-3-chlorobut-2-enedinitrile
PubChem CID139913052
Molecular FormulaC8H9ClN2
Molecular Weight168.63 g/mol
Exact Mass168.05
IUPAC Name2-tert-butyl-3-chlorobut-2-enedinitrile
SMILESCC(C)(C)C(C#N)=C(Cl)C#N
InChIInChI=1S/C8H9ClN2/c1-8(2,3)6(4-10)7(9)5-11/h1-3H3
InChIKeyHKEZSUOFFIRKIW-UHFFFAOYSA-N
XLogP2.57
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.63
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile
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2-tert-butyl-3-phenylbut-2-enedinitrile
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3,3-dimethyl-2-(sulfanylidenemethylidene)butanenitrile
CID 12552724
(Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile
CID 12558767
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CID 12591685
(2S)-2-amino-2-chloropropanenitrile;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-chlorobut-2-enedinitrile?
The IUPAC name of 2-tert-butyl-3-chlorobut-2-enedinitrile (CID 139913052) is 2-tert-butyl-3-chlorobut-2-enedinitrile.
What is the SMILES notation for 2-tert-butyl-3-chlorobut-2-enedinitrile?
The canonical SMILES for 2-tert-butyl-3-chlorobut-2-enedinitrile is CC(C)(C)C(C#N)=C(Cl)C#N.
What is the InChIKey of 2-tert-butyl-3-chlorobut-2-enedinitrile?
The InChIKey is HKEZSUOFFIRKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2/c1-8(2,3)6(4-10)7(9)5-11/h1-3H3.
What are the key properties of 2-tert-butyl-3-chlorobut-2-enedinitrile?
2-tert-butyl-3-chlorobut-2-enedinitrile has a molecular weight of 168.63 g/mol, XLogP of 2.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-chlorobut-2-enedinitrile is sourced from PubChem (CID 139913052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).