CID 11293713

C20H25NO4Ru+2 — CID 11293713

IUPAC—
SMILESCO[C]1[CH][CH][C](OC)C2([CH]1)CN(C)C(=O)/C2=C(\C)OC.[CH]1[CH][CH][CH][CH]1.[Ru+2]
InChIInChI=1S/C15H20NO4.C5H5.Ru/c1-10(18-3)13-14(17)16(2)9-15(13)8-11(19-4)6-7-12(15)20-5;1-2-4-5-3-1;/h6-8H,9H2,1-5H3;1-5H;/q;;+2/b13-10-;;
InChIKeyLOABHUKNVCLHHB-CAPVWHLOSA-N
MW444.49 g/mol
LogP2.37
Rot. Bonds3

About CID 11293713

CID 11293713 (PubChem CID 11293713) has the molecular formula C20H25NO4Ru+2 and a molecular weight of 444.49 g/mol.

Molecular Properties

Compound NameCID 11293713
PubChem CID11293713
Molecular FormulaC20H25NO4Ru+2
Molecular Weight444.49 g/mol
Exact Mass445.08
IUPAC Name—
SMILESCO[C]1[CH][CH][C](OC)C2([CH]1)CN(C)C(=O)/C2=C(\C)OC.[CH]1[CH][CH][CH][CH]1.[Ru+2]
InChIInChI=1S/C15H20NO4.C5H5.Ru/c1-10(18-3)13-14(17)16(2)9-15(13)8-11(19-4)6-7-12(15)20-5;1-2-4-5-3-1;/h6-8H,9H2,1-5H3;1-5H;/q;;+2/b13-10-;;
InChIKeyLOABHUKNVCLHHB-CAPVWHLOSA-N
XLogP2.37
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11293713?
The IUPAC name of CID 11293713 (CID 11293713) is not available.
What is the SMILES notation for CID 11293713?
The canonical SMILES for CID 11293713 is CO[C]1[CH][CH][C](OC)C2([CH]1)CN(C)C(=O)/C2=C(\C)OC.[CH]1[CH][CH][CH][CH]1.[Ru+2].
What is the InChIKey of CID 11293713?
The InChIKey is LOABHUKNVCLHHB-CAPVWHLOSA-N. The full InChI is InChI=1S/C15H20NO4.C5H5.Ru/c1-10(18-3)13-14(17)16(2)9-15(13)8-11(19-4)6-7-12(15)20-5;1-2-4-5-3-1;/h6-8H,9H2,1-5H3;1-5H;/q;;+2/b13-10-;;.
What are the key properties of CID 11293713?
CID 11293713 has a molecular weight of 444.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11293713 is sourced from PubChem (CID 11293713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).