2-but-3-en-2-yl-2-chloropropanedinitrile

C7H7ClN2 — CID 19832559

IUPAC2-but-3-en-2-yl-2-chloropropanedinitrile
SMILESC=CC(C)C(Cl)(C#N)C#N
InChIInChI=1S/C7H7ClN2/c1-3-6(2)7(8,4-9)5-10/h3,6H,1H2,2H3
InChIKeyZVZUWSRARQAMRT-UHFFFAOYSA-N
MW154.60 g/mol
LogP1.83
Rot. Bonds2

About 2-but-3-en-2-yl-2-chloropropanedinitrile

2-but-3-en-2-yl-2-chloropropanedinitrile (PubChem CID 19832559) has the molecular formula C7H7ClN2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 2-but-3-en-2-yl-2-chloropropanedinitrile.

Molecular Properties

Compound Name2-but-3-en-2-yl-2-chloropropanedinitrile
PubChem CID19832559
Molecular FormulaC7H7ClN2
Molecular Weight154.60 g/mol
Exact Mass154.03
IUPAC Name2-but-3-en-2-yl-2-chloropropanedinitrile
SMILESC=CC(C)C(Cl)(C#N)C#N
InChIInChI=1S/C7H7ClN2/c1-3-6(2)7(8,4-9)5-10/h3,6H,1H2,2H3
InChIKeyZVZUWSRARQAMRT-UHFFFAOYSA-N
XLogP1.83
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethylhexa-1,5-diene
CID 521244
2,4-dimethyl-3-propan-2-ylhex-5-en-3-ol
CID 11263753
2-methylpropanenitrile;tetrachloromethane
CID 174700163
buta-1,3-diene;2-methylbut-3-enenitrile
CID 160597489
2,2-dichloropropanenitrile
CID 5058831
4-ethyl-3,4-dimethylhex-1-ene
CID 19044878
buta-1,3-diene;butane-2,3-diol;but-3-en-2-ol
CID 157123316
acetonitrile;2,2,2-trichloroacetonitrile
CID 160851844
(2R)-2,3,3-trimethylpent-4-enenitrile
CID 163689292
2,3,3-trichloro-2-methylpropanenitrile
CID 86218620
3,3,4-trichloropent-1-ene
CID 174917645
(3S)-3-methylhex-5-enenitrile
CID 139905657

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-2-chloropropanedinitrile?
The IUPAC name of 2-but-3-en-2-yl-2-chloropropanedinitrile (CID 19832559) is 2-but-3-en-2-yl-2-chloropropanedinitrile.
What is the SMILES notation for 2-but-3-en-2-yl-2-chloropropanedinitrile?
The canonical SMILES for 2-but-3-en-2-yl-2-chloropropanedinitrile is C=CC(C)C(Cl)(C#N)C#N.
What is the InChIKey of 2-but-3-en-2-yl-2-chloropropanedinitrile?
The InChIKey is ZVZUWSRARQAMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2/c1-3-6(2)7(8,4-9)5-10/h3,6H,1H2,2H3.
What are the key properties of 2-but-3-en-2-yl-2-chloropropanedinitrile?
2-but-3-en-2-yl-2-chloropropanedinitrile has a molecular weight of 154.60 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-2-chloropropanedinitrile is sourced from PubChem (CID 19832559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).