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

C10H18ClN — CID 143610020

IUPACethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride
SMILESC=C(C)C/C(Cl)=N/C=C\C.CC
InChIInChI=1S/C8H12ClN.C2H6/c1-4-5-10-8(9)6-7(2)3;1-2/h4-5H,2,6H2,1,3H3;1-2H3/b5-4-,10-8-;
InChIKeyHESKQNFLDALJPH-BUVJRSHHSA-N
MW187.71 g/mol
LogP4.15
Rot. Bonds3

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

ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride (PubChem CID 143610020) has the molecular formula C10H18ClN and a molecular weight of 187.71 g/mol. Its IUPAC name is ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride.

Molecular Properties

Compound Nameethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride
PubChem CID143610020
Molecular FormulaC10H18ClN
Molecular Weight187.71 g/mol
Exact Mass187.11
IUPAC Nameethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride
SMILESC=C(C)C/C(Cl)=N/C=C\C.CC
InChIInChI=1S/C8H12ClN.C2H6/c1-4-5-10-8(9)6-7(2)3;1-2/h4-5H,2,6H2,1,3H3;1-2H3/b5-4-,10-8-;
InChIKeyHESKQNFLDALJPH-BUVJRSHHSA-N
XLogP4.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.71
LogP ≤ 54.15
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-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidoyl chloride
CID 134227772
ethane;(Z)-N-ethenyl-2-ethylbut-2-enimidoyl chloride
CID 142245102
N-[(E)-2-methylbut-1-enyl]prop-2-enimidoyl chloride
CID 143209454
N-ethenyl-3-methyl-2-methylidenebutanimidoyl chloride
CID 146701421
N-[(E)-but-1-enyl]-3-methylbut-2-enimidoyl chloride
CID 156280295
3-methyl-2-methylidene-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride
CID 170274527
ethane;N-ethenyl-2-methylidenebutanimidoyl chloride
CID 178177793
2-methyl-N-[(Z)-3-methylidenehex-1-enyl]butanimidoyl chloride
CID 142081407
(Z)-N-ethenyl-2-ethylbut-2-enimidoyl chloride
CID 142245103
3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride
CID 143610021
N-ethenyl-2-methylidenebutanimidoyl chloride
CID 178177794

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?
The IUPAC name of ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride (CID 143610020) is ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride.
What is the SMILES notation for ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?
The canonical SMILES for ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride is C=C(C)C/C(Cl)=N/C=C\C.CC.
What is the InChIKey of ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?
The InChIKey is HESKQNFLDALJPH-BUVJRSHHSA-N. The full InChI is InChI=1S/C8H12ClN.C2H6/c1-4-5-10-8(9)6-7(2)3;1-2/h4-5H,2,6H2,1,3H3;1-2H3/b5-4-,10-8-;.
What are the key properties of ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride?
ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride has a molecular weight of 187.71 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-N-[(Z)-prop-1-enyl]but-3-enimidoyl chloride is sourced from PubChem (CID 143610020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).