N-(2-methylbut-2-enyl)ethanimidoyl chloride

C7H12ClN — CID 123186736

IUPACN-(2-methylbut-2-enyl)ethanimidoyl chloride
SMILESCC=C(C)C/N=C(\C)Cl
InChIInChI=1S/C7H12ClN/c1-4-6(2)5-9-7(3)8/h4H,5H2,1-3H3/b6-4?,9-7+
InChIKeyDVJSVJKKVKSXGO-QBFAWUHBSA-N
MW145.63 g/mol
LogP2.61
Rot. Bonds2

About N-(2-methylbut-2-enyl)ethanimidoyl chloride

N-(2-methylbut-2-enyl)ethanimidoyl chloride (PubChem CID 123186736) has the molecular formula C7H12ClN and a molecular weight of 145.63 g/mol. Its IUPAC name is N-(2-methylbut-2-enyl)ethanimidoyl chloride.

Molecular Properties

Compound NameN-(2-methylbut-2-enyl)ethanimidoyl chloride
PubChem CID123186736
Molecular FormulaC7H12ClN
Molecular Weight145.63 g/mol
Exact Mass145.07
IUPAC NameN-(2-methylbut-2-enyl)ethanimidoyl chloride
SMILESCC=C(C)C/N=C(\C)Cl
InChIInChI=1S/C7H12ClN/c1-4-6(2)5-9-7(3)8/h4H,5H2,1-3H3/b6-4?,9-7+
InChIKeyDVJSVJKKVKSXGO-QBFAWUHBSA-N
XLogP2.61
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.63
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-prop-2-enylethanimidoyl chloride
CID 134920005
(Z)-N-ethyl-2-methylbut-2-enimidoyl chloride
CID 138459578
5-chloro-3-methyl-2H-pyrrole
CID 170240320
N-(chloromethyl)-3-methylbut-2-enimidoyl chloride
CID 173496349

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-2-enyl)ethanimidoyl chloride?
The IUPAC name of N-(2-methylbut-2-enyl)ethanimidoyl chloride (CID 123186736) is N-(2-methylbut-2-enyl)ethanimidoyl chloride.
What is the SMILES notation for N-(2-methylbut-2-enyl)ethanimidoyl chloride?
The canonical SMILES for N-(2-methylbut-2-enyl)ethanimidoyl chloride is CC=C(C)C/N=C(\C)Cl.
What is the InChIKey of N-(2-methylbut-2-enyl)ethanimidoyl chloride?
The InChIKey is DVJSVJKKVKSXGO-QBFAWUHBSA-N. The full InChI is InChI=1S/C7H12ClN/c1-4-6(2)5-9-7(3)8/h4H,5H2,1-3H3/b6-4?,9-7+.
What are the key properties of N-(2-methylbut-2-enyl)ethanimidoyl chloride?
N-(2-methylbut-2-enyl)ethanimidoyl chloride has a molecular weight of 145.63 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-2-enyl)ethanimidoyl chloride is sourced from PubChem (CID 123186736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).