(Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile

C8H13ClN2 — CID 12558767

IUPAC(Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile
SMILESC/C(Cl)=C(\C#N)NC(C)(C)C
InChIInChI=1S/C8H13ClN2/c1-6(9)7(5-10)11-8(2,3)4/h11H,1-4H3/b7-6-
InChIKeyGSHNSQZCBOQSER-SREVYHEPSA-N
MW172.66 g/mol
LogP2.37
Rot. Bonds1

About (Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile

(Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile (PubChem CID 12558767) has the molecular formula C8H13ClN2 and a molecular weight of 172.66 g/mol. Its IUPAC name is (Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile
PubChem CID12558767
Molecular FormulaC8H13ClN2
Molecular Weight172.66 g/mol
Exact Mass172.08
IUPAC Name(Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile
SMILESC/C(Cl)=C(\C#N)NC(C)(C)C
InChIInChI=1S/C8H13ClN2/c1-6(9)7(5-10)11-8(2,3)4/h11H,1-4H3/b7-6-
InChIKeyGSHNSQZCBOQSER-SREVYHEPSA-N
XLogP2.37
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.66
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-(tert-butylamino)-3-chloro-4-phenylbut-2-enenitrile
CID 12558785
(Z)-2-(tert-butylamino)-3-hydroxydodec-2-enenitrile
CID 134997366
2,2-dichloropropanenitrile
CID 5058831
(2S)-2-amino-2-chloropropanenitrile;hydrochloride
CID 88739568
(Z)-N-tert-butyl-2-cyano-3-(methylamino)prop-2-enamide
CID 108837831
2-tert-butyl-3-chlorobut-2-enedinitrile
CID 139913052
(E)-3-fluoro-2-(methylamino)but-2-enenitrile
CID 170066928
2-[[2-(tert-butylamino)-2-oxoethyl]amino]-N-(cyanomethyl)acetamide
CID 115356626
(E)-3-chloro-4,4,4-trifluoro-2-methylbut-2-enenitrile
CID 59957241
1-tert-butyl-2-[[1-(cyanomethyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 120665971
1-tert-butyl-3-(1-cyanobutan-2-yl)urea
CID 62646888
(E)-N-tert-butyl-2-cyano-3-cyclopropylprop-2-enamide
CID 176757814

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile?
The IUPAC name of (Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile (CID 12558767) is (Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile.
What is the SMILES notation for (Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile?
The canonical SMILES for (Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile is C/C(Cl)=C(\C#N)NC(C)(C)C.
What is the InChIKey of (Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile?
The InChIKey is GSHNSQZCBOQSER-SREVYHEPSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-6(9)7(5-10)11-8(2,3)4/h11H,1-4H3/b7-6-.
What are the key properties of (Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile?
(Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile has a molecular weight of 172.66 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(tert-butylamino)-3-chlorobut-2-enenitrile is sourced from PubChem (CID 12558767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).