2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine

C12H18N2O2 — CID 155727320

IUPAC2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine
SMILESC/C=C1/C=CC(C(C)(C)C(=O)O)=CN1.[H]N=C
InChIInChI=1S/C11H15NO2.CH3N/c1-4-9-6-5-8(7-12-9)11(2,3)10(13)14;1-2/h4-7,12H,1-3H3,(H,13,14);2H,1H2/b9-4-;
InChIKeyGNOZXQMVTTWMKE-WONROIIJSA-N
MW222.29 g/mol
LogP2.31
Rot. Bonds2

About 2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine

2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine (PubChem CID 155727320) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine.

Molecular Properties

Compound Name2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine
PubChem CID155727320
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine
SMILESC/C=C1/C=CC(C(C)(C)C(=O)O)=CN1.[H]N=C
InChIInChI=1S/C11H15NO2.CH3N/c1-4-9-6-5-8(7-12-9)11(2,3)10(13)14;1-2/h4-7,12H,1-3H3,(H,13,14);2H,1H2/b9-4-;
InChIKeyGNOZXQMVTTWMKE-WONROIIJSA-N
XLogP2.31
TPSA73.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine?
The IUPAC name of 2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine (CID 155727320) is 2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine.
What is the SMILES notation for 2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine?
The canonical SMILES for 2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine is C/C=C1/C=CC(C(C)(C)C(=O)O)=CN1.[H]N=C.
What is the InChIKey of 2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine?
The InChIKey is GNOZXQMVTTWMKE-WONROIIJSA-N. The full InChI is InChI=1S/C11H15NO2.CH3N/c1-4-9-6-5-8(7-12-9)11(2,3)10(13)14;1-2/h4-7,12H,1-3H3,(H,13,14);2H,1H2/b9-4-;.
What are the key properties of 2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine?
2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine has a molecular weight of 222.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6Z)-6-ethylidene-1H-pyridin-3-yl]-2-methylpropanoic acid;methanimine is sourced from PubChem (CID 155727320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).