N-methylbut-2-enimidoyl chloride

C5H8ClN — CID 91049177

IUPACN-methylbut-2-enimidoyl chloride
SMILESCC=C/C(Cl)=N/C
InChIInChI=1S/C5H8ClN/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3?,7-5-
InChIKeyBVLNAHJLDUIJLR-YFPBZNGSSA-N
MW117.58 g/mol
LogP1.83
Rot. Bonds1

About N-methylbut-2-enimidoyl chloride

N-methylbut-2-enimidoyl chloride (PubChem CID 91049177) has the molecular formula C5H8ClN and a molecular weight of 117.58 g/mol. Its IUPAC name is N-methylbut-2-enimidoyl chloride.

Molecular Properties

Compound NameN-methylbut-2-enimidoyl chloride
PubChem CID91049177
Molecular FormulaC5H8ClN
Molecular Weight117.58 g/mol
Exact Mass117.03
IUPAC NameN-methylbut-2-enimidoyl chloride
SMILESCC=C/C(Cl)=N/C
InChIInChI=1S/C5H8ClN/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3?,7-5-
InChIKeyBVLNAHJLDUIJLR-YFPBZNGSSA-N
XLogP1.83
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.58
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enylethanimidoyl chloride
CID 134920005
[(E)-1,4-dichlorobut-2-enylidene]-dimethylazanium
CID 21643756
N,N'-dimethylbut-2-enediimidoyl dichloride
CID 57301935
N-methylbut-2-en-1-imine;yttrium
CID 58579755
1,4-Dichlorobut-2-enylidene(dimethyl)azanium
CID 73818688
(E)-3-chloro-N-methylbut-2-enimidoyl chloride
CID 87171922
(Z)-N-methylbut-2-enimidoyl chloride
CID 91410424
(Z)-N-methylbut-2-en-1-imine
CID 91474772
(2Z,4E)-5-chloro-N-methylhexa-2,4-dien-1-imine
CID 117724630
N-methylprop-2-enimidoyl chloride
CID 118568163
3-chloro-N-methylbut-2-en-1-imine
CID 123199705
(E)-3-chloro-N-methylbut-2-en-1-imine
CID 123323881

Frequently Asked Questions

What is the IUPAC name of N-methylbut-2-enimidoyl chloride?
The IUPAC name of N-methylbut-2-enimidoyl chloride (CID 91049177) is N-methylbut-2-enimidoyl chloride.
What is the SMILES notation for N-methylbut-2-enimidoyl chloride?
The canonical SMILES for N-methylbut-2-enimidoyl chloride is CC=C/C(Cl)=N/C.
What is the InChIKey of N-methylbut-2-enimidoyl chloride?
The InChIKey is BVLNAHJLDUIJLR-YFPBZNGSSA-N. The full InChI is InChI=1S/C5H8ClN/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3?,7-5-.
What are the key properties of N-methylbut-2-enimidoyl chloride?
N-methylbut-2-enimidoyl chloride has a molecular weight of 117.58 g/mol, XLogP of 1.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylbut-2-enimidoyl chloride is sourced from PubChem (CID 91049177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).