(E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine

C8H12ClN — CID 142010081

IUPAC(E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine
SMILESC/C=C\N=C\C(C)=C(/C)Cl
InChIInChI=1S/C8H12ClN/c1-4-5-10-6-7(2)8(3)9/h4-6H,1-3H3/b5-4-,8-7+,10-6+
InChIKeyYFLLMSWESUHIGY-JNERYJHVSA-N
MW157.64 g/mol
LogP3.12
Rot. Bonds2

About (E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine

(E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine (PubChem CID 142010081) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is (E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine
PubChem CID142010081
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC Name(E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine
SMILESC/C=C\N=C\C(C)=C(/C)Cl
InChIInChI=1S/C8H12ClN/c1-4-5-10-6-7(2)8(3)9/h4-6H,1-3H3/b5-4-,8-7+,10-6+
InChIKeyYFLLMSWESUHIGY-JNERYJHVSA-N
XLogP3.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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'}

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Related Compounds

(E)-3-fluoro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine
CID 142010094
3-Methylazocine
CID 69402086
(Z)-N-ethenyl-2-methylbut-2-en-1-imine
CID 88853925
2-methyl-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 88885972
(Z)-N-[(E)-1-chloroprop-1-enyl]-2-methylprop-2-en-1-imine
CID 89035223
methyl-(2-methylprop-2-enylidene)-[(Z)-prop-1-enyl]azanium
CID 89240338
ethenyl-methyl-[(Z)-2-methylbut-2-enylidene]azanium
CID 89340691
2-chloro-N-[(Z)-prop-1-enyl]prop-2-en-1-imine
CID 89595732
N-(1-chloroethenyl)-2-methylprop-2-en-1-imine
CID 90688003
2-methyl-N-prop-1-enylprop-2-en-1-imine
CID 90881872
N-but-1-enyl-2-methylprop-2-en-1-imine
CID 123169467
N-(2-chloroprop-1-enyl)-2-methylprop-2-en-1-imine
CID 123516827

Frequently Asked Questions

What is the IUPAC name of (E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine?
The IUPAC name of (E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine (CID 142010081) is (E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine.
What is the SMILES notation for (E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine?
The canonical SMILES for (E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine is C/C=C\N=C\C(C)=C(/C)Cl.
What is the InChIKey of (E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine?
The InChIKey is YFLLMSWESUHIGY-JNERYJHVSA-N. The full InChI is InChI=1S/C8H12ClN/c1-4-5-10-6-7(2)8(3)9/h4-6H,1-3H3/b5-4-,8-7+,10-6+.
What are the key properties of (E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine?
(E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine has a molecular weight of 157.64 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine is sourced from PubChem (CID 142010081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).