methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate

C10H13N3O — CID 137446470

IUPACmethyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate
SMILESC=C(/C=C/N=C/OC)c1nccn1C
InChIInChI=1S/C10H13N3O/c1-9(4-5-11-8-14-3)10-12-6-7-13(10)2/h4-8H,1H2,2-3H3/b5-4+,11-8+
InChIKeyRFNIQYOAHUECJP-OCJIRGAFSA-N
MW191.23 g/mol
LogP1.62
Rot. Bonds4

About methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate

methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate (PubChem CID 137446470) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate.

Molecular Properties

Compound Namemethyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate
PubChem CID137446470
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Namemethyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate
SMILESC=C(/C=C/N=C/OC)c1nccn1C
InChIInChI=1S/C10H13N3O/c1-9(4-5-11-8-14-3)10-12-6-7-13(10)2/h4-8H,1H2,2-3H3/b5-4+,11-8+
InChIKeyRFNIQYOAHUECJP-OCJIRGAFSA-N
XLogP1.62
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate?
The IUPAC name of methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate (CID 137446470) is methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate.
What is the SMILES notation for methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate?
The canonical SMILES for methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate is C=C(/C=C/N=C/OC)c1nccn1C.
What is the InChIKey of methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate?
The InChIKey is RFNIQYOAHUECJP-OCJIRGAFSA-N. The full InChI is InChI=1S/C10H13N3O/c1-9(4-5-11-8-14-3)10-12-6-7-13(10)2/h4-8H,1H2,2-3H3/b5-4+,11-8+.
What are the key properties of methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate?
methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate has a molecular weight of 191.23 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1E)-3-(1-methylimidazol-2-yl)buta-1,3-dienyl]methanimidate is sourced from PubChem (CID 137446470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).