methyl N-but-1-en-2-ylethanimidate

C7H13NO — CID 177320035

IUPACmethyl N-but-1-en-2-ylethanimidate
SMILESC=C(CC)/N=C(\C)OC
InChIInChI=1S/C7H13NO/c1-5-6(2)8-7(3)9-4/h2,5H2,1,3-4H3/b8-7+
InChIKeyPVUGRDJXIBKBLY-BQYQJAHWSA-N
MW127.19 g/mol
LogP1.97
Rot. Bonds2

About methyl N-but-1-en-2-ylethanimidate

methyl N-but-1-en-2-ylethanimidate (PubChem CID 177320035) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is methyl N-but-1-en-2-ylethanimidate.

Molecular Properties

Compound Namemethyl N-but-1-en-2-ylethanimidate
PubChem CID177320035
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Namemethyl N-but-1-en-2-ylethanimidate
SMILESC=C(CC)/N=C(\C)OC
InChIInChI=1S/C7H13NO/c1-5-6(2)8-7(3)9-4/h2,5H2,1,3-4H3/b8-7+
InChIKeyPVUGRDJXIBKBLY-BQYQJAHWSA-N
XLogP1.97
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(3-methylpent-2-en-2-yl)ethanimidate
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methyl N-[(E)-hex-2-en-2-yl]ethanimidate
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(E)-4-bromo-N-but-1-en-2-ylpent-3-en-2-imine
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amino N-(3-hydroxyprop-1-en-2-yl)ethanimidate
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2-N-but-1-en-2-yl-1-N-tert-butylpropane-1,2-diimine
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methyl N-[(2E,4Z)-7-methoxyocta-2,4,7-trien-2-yl]ethanimidate
CID 155108050
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CID 163561418
CID 163561418
3-methylidenepentane;hydrate
CID 162329688
methane;bis(2-methylbut-1-ene)
CID 160529780
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Frequently Asked Questions

What is the IUPAC name of methyl N-but-1-en-2-ylethanimidate?
The IUPAC name of methyl N-but-1-en-2-ylethanimidate (CID 177320035) is methyl N-but-1-en-2-ylethanimidate.
What is the SMILES notation for methyl N-but-1-en-2-ylethanimidate?
The canonical SMILES for methyl N-but-1-en-2-ylethanimidate is C=C(CC)/N=C(\C)OC.
What is the InChIKey of methyl N-but-1-en-2-ylethanimidate?
The InChIKey is PVUGRDJXIBKBLY-BQYQJAHWSA-N. The full InChI is InChI=1S/C7H13NO/c1-5-6(2)8-7(3)9-4/h2,5H2,1,3-4H3/b8-7+.
What are the key properties of methyl N-but-1-en-2-ylethanimidate?
methyl N-but-1-en-2-ylethanimidate has a molecular weight of 127.19 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-but-1-en-2-ylethanimidate is sourced from PubChem (CID 177320035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).