ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium

C12H19NO3Pd — CID 167504302

IUPACethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium
SMILESCC.O=c1ccn(C2CCC(CO)O2)cc1.[Pd]
InChIInChI=1S/C10H13NO3.C2H6.Pd/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11;1-2;/h3-6,9-10,12H,1-2,7H2;1-2H3;
InChIKeyMBVKVLKGRPEQAX-UHFFFAOYSA-N
MW331.71 g/mol
LogP1.54
Rot. Bonds2

About ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium

ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium (PubChem CID 167504302) has the molecular formula C12H19NO3Pd and a molecular weight of 331.71 g/mol. Its IUPAC name is ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium.

Molecular Properties

Compound Nameethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium
PubChem CID167504302
Molecular FormulaC12H19NO3Pd
Molecular Weight331.71 g/mol
Exact Mass331.04
IUPAC Nameethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium
SMILESCC.O=c1ccn(C2CCC(CO)O2)cc1.[Pd]
InChIInChI=1S/C10H13NO3.C2H6.Pd/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11;1-2;/h3-6,9-10,12H,1-2,7H2;1-2H3;
InChIKeyMBVKVLKGRPEQAX-UHFFFAOYSA-N
XLogP1.54
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium?
The IUPAC name of ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium (CID 167504302) is ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium.
What is the SMILES notation for ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium?
The canonical SMILES for ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium is CC.O=c1ccn(C2CCC(CO)O2)cc1.[Pd].
What is the InChIKey of ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium?
The InChIKey is MBVKVLKGRPEQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3.C2H6.Pd/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11;1-2;/h3-6,9-10,12H,1-2,7H2;1-2H3;.
What are the key properties of ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium?
ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium has a molecular weight of 331.71 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[5-(hydroxymethyl)oxolan-2-yl]pyridin-4-one;palladium is sourced from PubChem (CID 167504302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).