lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate

C9H16LiNO2 — CID 101354915

IUPAClithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESC=CC(C)/N=C(\[O-])OC(C)(C)C.[Li+]
InChIInChI=1S/C9H17NO2.Li/c1-6-7(2)10-8(11)12-9(3,4)5;/h6-7H,1H2,2-5H3,(H,10,11);/q;+1/p-1
InChIKeyPKNWTTHXFIXHGL-UHFFFAOYSA-M
MW177.17 g/mol
LogP-1.90
Rot. Bonds2

About lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate

lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate (PubChem CID 101354915) has the molecular formula C9H16LiNO2 and a molecular weight of 177.17 g/mol. Its IUPAC name is lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate.

Molecular Properties

Compound Namelithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate
PubChem CID101354915
Molecular FormulaC9H16LiNO2
Molecular Weight177.17 g/mol
Exact Mass177.13
IUPAC Namelithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate
SMILESC=CC(C)/N=C(\[O-])OC(C)(C)C.[Li+]
InChIInChI=1S/C9H17NO2.Li/c1-6-7(2)10-8(11)12-9(3,4)5;/h6-7H,1H2,2-5H3,(H,10,11);/q;+1/p-1
InChIKeyPKNWTTHXFIXHGL-UHFFFAOYSA-M
XLogP-1.90
TPSA44.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 5-1.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The IUPAC name of lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate (CID 101354915) is lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate.
What is the SMILES notation for lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The canonical SMILES for lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate is C=CC(C)/N=C(\[O-])OC(C)(C)C.[Li+].
What is the InChIKey of lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
The InChIKey is PKNWTTHXFIXHGL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO2.Li/c1-6-7(2)10-8(11)12-9(3,4)5;/h6-7H,1H2,2-5H3,(H,10,11);/q;+1/p-1.
What are the key properties of lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate?
lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate has a molecular weight of 177.17 g/mol, XLogP of -1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium N-but-3-en-2-yl-1-[(2-methylpropan-2-yl)oxy]methanimidate is sourced from PubChem (CID 101354915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).