N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine

C8H12ClN — CID 123612629

IUPACN-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine
SMILESC=C(Cl)N=CC(C)=C(C)C
InChIInChI=1S/C8H12ClN/c1-6(2)7(3)5-10-8(4)9/h5H,4H2,1-3H3
InChIKeyQDHFRQMGKCTCLN-UHFFFAOYSA-N
MW157.64 g/mol
LogP3.12
Rot. Bonds2

About N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine

N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine (PubChem CID 123612629) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine.

Molecular Properties

Compound NameN-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine
PubChem CID123612629
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC NameN-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine
SMILESC=C(Cl)N=CC(C)=C(C)C
InChIInChI=1S/C8H12ClN/c1-6(2)7(3)5-10-8(4)9/h5H,4H2,1-3H3
InChIKeyQDHFRQMGKCTCLN-UHFFFAOYSA-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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-[(E)-1-chloroprop-1-enyl]-2-methylprop-2-en-1-imine
CID 89035223
N-(1-chloroethenyl)-2-methylprop-2-en-1-imine
CID 90688003
3-chloro-N,2-dimethylbut-2-en-1-imine
CID 123264521
N-(2-chloroprop-1-enyl)-2-methylprop-2-en-1-imine
CID 123516827
N-(1-chloroprop-1-enyl)-2-methylprop-2-en-1-imine
CID 123623345
N-(1-chloroethenyl)-2-methylidenebutan-1-imine
CID 123676217
1-Chloroethenyl-methyl-(2-methylbut-2-enylidene)azanium
CID 123968297
(E)-3-chloro-2-methyl-N-[(Z)-prop-1-enyl]but-2-en-1-imine
CID 142010081
(Z)-N-[(E)-2-chloroprop-1-enyl]-2-methylbut-2-en-1-imine
CID 142010145
(Z,Z)-N-(1-chloroethenyl)-2-methylbut-2-en-1-imine
CID 142097749
(Z)-N-(1-chloroethenyl)-2-methylprop-2-en-1-imine
CID 143141602
N-[(E)-1-chloroprop-1-enyl]-2-methylprop-2-en-1-imine
CID 154044127

Frequently Asked Questions

What is the IUPAC name of N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine?
The IUPAC name of N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine (CID 123612629) is N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine.
What is the SMILES notation for N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine?
The canonical SMILES for N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine is C=C(Cl)N=CC(C)=C(C)C.
What is the InChIKey of N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine?
The InChIKey is QDHFRQMGKCTCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN/c1-6(2)7(3)5-10-8(4)9/h5H,4H2,1-3H3.
What are the key properties of N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine?
N-(1-chloroethenyl)-2,3-dimethylbut-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 N-(1-chloroethenyl)-2,3-dimethylbut-2-en-1-imine is sourced from PubChem (CID 123612629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).