methyl N-buta-1,3-dien-2-ylmethanimidate

C6H9NO — CID 142084338

IUPACmethyl N-buta-1,3-dien-2-ylmethanimidate
SMILESC=CC(=C)/N=C/OC
InChIInChI=1S/C6H9NO/c1-4-6(2)7-5-8-3/h4-5H,1-2H2,3H3/b7-5+
InChIKeyYDRBOPYCXAZJGY-FNORWQNLSA-N
MW111.14 g/mol
LogP1.36
Rot. Bonds3

About methyl N-buta-1,3-dien-2-ylmethanimidate

methyl N-buta-1,3-dien-2-ylmethanimidate (PubChem CID 142084338) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is methyl N-buta-1,3-dien-2-ylmethanimidate.

Molecular Properties

Compound Namemethyl N-buta-1,3-dien-2-ylmethanimidate
PubChem CID142084338
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Namemethyl N-buta-1,3-dien-2-ylmethanimidate
SMILESC=CC(=C)/N=C/OC
InChIInChI=1S/C6H9NO/c1-4-6(2)7-5-8-3/h4-5H,1-2H2,3H3/b7-5+
InChIKeyYDRBOPYCXAZJGY-FNORWQNLSA-N
XLogP1.36
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 51.36
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[(3Z)-hexa-1,3,5-trien-2-yl]methanimidate
CID 57605314
methyl N-prop-1-en-2-ylmethanimidate
CID 123155048
N-(4-ethoxybuta-1,3-dien-2-yl)methanimine
CID 123372331
ethane;methyl N-prop-1-en-2-ylmethanimidate
CID 145045468
methyl N-[(2Z)-penta-2,4-dien-2-yl]methanimidate
CID 163838619

Frequently Asked Questions

What is the IUPAC name of methyl N-buta-1,3-dien-2-ylmethanimidate?
The IUPAC name of methyl N-buta-1,3-dien-2-ylmethanimidate (CID 142084338) is methyl N-buta-1,3-dien-2-ylmethanimidate.
What is the SMILES notation for methyl N-buta-1,3-dien-2-ylmethanimidate?
The canonical SMILES for methyl N-buta-1,3-dien-2-ylmethanimidate is C=CC(=C)/N=C/OC.
What is the InChIKey of methyl N-buta-1,3-dien-2-ylmethanimidate?
The InChIKey is YDRBOPYCXAZJGY-FNORWQNLSA-N. The full InChI is InChI=1S/C6H9NO/c1-4-6(2)7-5-8-3/h4-5H,1-2H2,3H3/b7-5+.
What are the key properties of methyl N-buta-1,3-dien-2-ylmethanimidate?
methyl N-buta-1,3-dien-2-ylmethanimidate has a molecular weight of 111.14 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-buta-1,3-dien-2-ylmethanimidate is sourced from PubChem (CID 142084338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).