3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile

C9H14ClN — CID 76922630

IUPAC3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile
SMILESCCC(C#N)=C(Cl)C(C)(C)C
InChIInChI=1S/C9H14ClN/c1-5-7(6-11)8(10)9(2,3)4/h5H2,1-4H3
InChIKeyMMNVUSHUCOURMD-UHFFFAOYSA-N
MW171.67 g/mol
LogP3.46
Rot. Bonds1

About 3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile

3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile (PubChem CID 76922630) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is 3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile
PubChem CID76922630
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Name3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile
SMILESCCC(C#N)=C(Cl)C(C)(C)C
InChIInChI=1S/C9H14ClN/c1-5-7(6-11)8(10)9(2,3)4/h5H2,1-4H3
InChIKeyMMNVUSHUCOURMD-UHFFFAOYSA-N
XLogP3.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-amino-2-ethylpent-2-enenitrile
CID 23331669
2-[chloro-(1-methylcyclohexyl)methylidene]butanenitrile
CID 106827786
2-[chloro-(4-iodophenyl)methylidene]butanenitrile
CID 76922680
(Z)-2-ethyl-3-(methylamino)but-2-enedinitrile
CID 12558801
(2E)-2-butan-2-ylidene-4,4-dimethylhexanenitrile
CID 173486418
(2Z)-2-[amino(hydroxysulfanyl)methylidene]butanenitrile
CID 135197496
(2Z)-2-[(3-bromo-4-fluorophenyl)-chloromethylidene]butanenitrile
CID 107954605
2-tert-butyl-3-chlorobut-2-enedinitrile
CID 139913052
2-[chloro-(4-methoxythiophen-2-yl)methylidene]butanenitrile
CID 81122862
2-[chloro-(3-chlorophenyl)methylidene]butanenitrile
CID 76922297
(2Z)-2-[chloro-(2-chlorofuran-3-yl)methylidene]butanenitrile
CID 106688190
2-[chloro-(5-fluoro-2-methylphenyl)methylidene]butanenitrile
CID 76986097

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile?
The IUPAC name of 3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile (CID 76922630) is 3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for 3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for 3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile is CCC(C#N)=C(Cl)C(C)(C)C.
What is the InChIKey of 3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile?
The InChIKey is MMNVUSHUCOURMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN/c1-5-7(6-11)8(10)9(2,3)4/h5H2,1-4H3.
What are the key properties of 3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile?
3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile has a molecular weight of 171.67 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-ethyl-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 76922630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).