3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride

C8H12ClN — CID 143610021

IUPAC3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride
SMILESC=C(C)C/C(Cl)=N/C=C\C
InChIInChI=1S/C8H12ClN/c1-4-5-10-8(9)6-7(2)3/h4-5H,2,6H2,1,3H3/b5-4-,10-8-
InChIKeyFEXWERZTRQRBMO-BXPWTJTASA-N
MW157.64 g/mol
LogP3.12
Rot. Bonds3

About 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride

3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride (PubChem CID 143610021) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride.

Molecular Properties

Compound Name3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride
PubChem CID143610021
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride
SMILESC=C(C)C/C(Cl)=N/C=C\C
InChIInChI=1S/C8H12ClN/c1-4-5-10-8(9)6-7(2)3/h4-5H,2,6H2,1,3H3/b5-4-,10-8-
InChIKeyFEXWERZTRQRBMO-BXPWTJTASA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 53.12
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

2-Chloro-4-methyl-3,4-dihydropyridine
CID 68102653
N-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]propanimidoyl chloride
CID 89208470
N-[(1Z)-2-ethylbuta-1,3-dienyl]ethanimidoyl chloride
CID 89250882
2-methyl-N-prop-1-enylprop-2-enimidoyl chloride
CID 123553700
N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidoyl chloride
CID 134227772
2-methyl-N-[(Z)-prop-1-enyl]prop-2-enimidoyl chloride
CID 141818136
ethane;(Z)-N-ethenyl-2-ethylbut-2-enimidoyl chloride
CID 142245102
N-[(E)-2-methylbut-1-enyl]prop-2-enimidoyl chloride
CID 143209454
ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride
CID 143610020
N-ethenyl-3-methyl-2-methylidenebutanimidoyl chloride
CID 146701421
2-chloro-4-methyl-3H-pyrrole
CID 154552165
N-[(E)-but-1-enyl]-3-methylbut-2-enimidoyl chloride
CID 156280295

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?
The IUPAC name of 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride (CID 143610021) is 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride.
What is the SMILES notation for 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?
The canonical SMILES for 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride is C=C(C)C/C(Cl)=N/C=C\C.
What is the InChIKey of 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?
The InChIKey is FEXWERZTRQRBMO-BXPWTJTASA-N. The full InChI is InChI=1S/C8H12ClN/c1-4-5-10-8(9)6-7(2)3/h4-5H,2,6H2,1,3H3/b5-4-,10-8-.
What are the key properties of 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?
3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride has a molecular weight of 157.64 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride is sourced from PubChem (CID 143610021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).