methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium

C15H11NO2Rf-2 — CID 59876407

IUPACmethyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium
SMILESC#C/C(C)=C(/C#C[CH2-])c1ccc(C(=O)OC)[c-]n1.[Rf]
InChIInChI=1S/C15H11NO2.Rf/c1-5-7-13(11(3)6-2)14-9-8-12(10-16-14)15(17)18-4;/h2,8-9H,1H2,3-4H3;/q-2;/b13-11-;
InChIKeyMVVJLJDCMCCSOG-KEHAOADBSA-N
MW504.26 g/mol
LogP1.91
Rot. Bonds2

About methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium

methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium (PubChem CID 59876407) has the molecular formula C15H11NO2Rf-2 and a molecular weight of 504.26 g/mol. Its IUPAC name is methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium.

Molecular Properties

Compound Namemethyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium
PubChem CID59876407
Molecular FormulaC15H11NO2Rf-2
Molecular Weight504.26 g/mol
Exact Mass504.20
IUPAC Namemethyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium
SMILESC#C/C(C)=C(/C#C[CH2-])c1ccc(C(=O)OC)[c-]n1.[Rf]
InChIInChI=1S/C15H11NO2.Rf/c1-5-7-13(11(3)6-2)14-9-8-12(10-16-14)15(17)18-4;/h2,8-9H,1H2,3-4H3;/q-2;/b13-11-;
InChIKeyMVVJLJDCMCCSOG-KEHAOADBSA-N
XLogP1.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.26
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium?
The IUPAC name of methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium (CID 59876407) is methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium.
What is the SMILES notation for methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium?
The canonical SMILES for methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium is C#C/C(C)=C(/C#C[CH2-])c1ccc(C(=O)OC)[c-]n1.[Rf].
What is the InChIKey of methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium?
The InChIKey is MVVJLJDCMCCSOG-KEHAOADBSA-N. The full InChI is InChI=1S/C15H11NO2.Rf/c1-5-7-13(11(3)6-2)14-9-8-12(10-16-14)15(17)18-4;/h2,8-9H,1H2,3-4H3;/q-2;/b13-11-;.
What are the key properties of methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium?
methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium has a molecular weight of 504.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(Z)-3-methylhept-3-en-1,5-diyn-4-yl]-2H-pyridin-2-ide-3-carboxylate;rutherfordium is sourced from PubChem (CID 59876407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).