1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate

C8H12ClNO — CID 155160330

IUPAC1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate
SMILESC=C/C=C/N=C(\C)OC(C)Cl
InChIInChI=1S/C8H12ClNO/c1-4-5-6-10-8(3)11-7(2)9/h4-7H,1H2,2-3H3/b6-5+,10-8+
InChIKeyLMEMQBNUTPPLIC-FTKIWFIZSA-N
MW173.64 g/mol
LogP2.71
Rot. Bonds3

About 1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate

1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate (PubChem CID 155160330) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate.

Molecular Properties

Compound Name1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate
PubChem CID155160330
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate
SMILESC=C/C=C/N=C(\C)OC(C)Cl
InChIInChI=1S/C8H12ClNO/c1-4-5-6-10-8(3)11-7(2)9/h4-7H,1H2,2-3H3/b6-5+,10-8+
InChIKeyLMEMQBNUTPPLIC-FTKIWFIZSA-N
XLogP2.71
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(1Z)-buta-1,3-dienyl]ethanimidoyl chloride
CID 89056970
N-[(1Z)-buta-1,3-dienyl]-4-methylpentan-2-imine
CID 129029808
N-[(1Z)-buta-1,3-dienyl]butan-2-imine
CID 142112981
1-chloro-1-(1-chloroethenoxy)ethane
CID 89186659
N-[(1Z)-buta-1,3-dienyl]methanimine;ethane
CID 90844285
[(1S)-1-chloroethyl] [(1R)-1-chloroethyl] carbonate
CID 124561868
4-propan-2-yloxypenta-1,3-diene
CID 123824588
N-[(1Z)-buta-1,3-dienyl]-4-hexylundec-1-en-3-imine
CID 138554241
N-[(4Z)-2,3-dimethylhepta-4,6-dien-3-yl]methanimine
CID 170643371
6-bromo-5-methylidenehepta-1,3-diene
CID 123730228
1-hydroxyethyl N-methylethanimidate
CID 88562945
[(3E)-hexa-1,3,5-trien-3-yl] N-[(1Z)-3-methylbuta-1,3-dienyl]ethanimidate
CID 168922017

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate?
The IUPAC name of 1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate (CID 155160330) is 1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate.
What is the SMILES notation for 1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate?
The canonical SMILES for 1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate is C=C/C=C/N=C(\C)OC(C)Cl.
What is the InChIKey of 1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate?
The InChIKey is LMEMQBNUTPPLIC-FTKIWFIZSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-4-5-6-10-8(3)11-7(2)9/h4-7H,1H2,2-3H3/b6-5+,10-8+.
What are the key properties of 1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate?
1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate has a molecular weight of 173.64 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl N-[(1E)-buta-1,3-dienyl]ethanimidate is sourced from PubChem (CID 155160330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).