bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride

C18H19ClN2O5V — CID 11826077

IUPACbis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride
SMILESCl.O=C1C=CC=C/C1=C1/NCCO1.O=C1C=CC=C/C1=C1/NCCO1.O=[V]
InChIInChI=1S/2C9H9NO2.ClH.O.V/c2*11-8-4-2-1-3-7(8)9-10-5-6-12-9;;;/h2*1-4,10H,5-6H2;1H;;/b2*9-7+;;;
InChIKeyQKQPDPGIUSYJEJ-HJSGBQSNSA-N
MW429.76 g/mol
LogP1.33
Rot. Bonds

About bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride

bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride (PubChem CID 11826077) has the molecular formula C18H19ClN2O5V and a molecular weight of 429.76 g/mol. Its IUPAC name is bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride.

Molecular Properties

Compound Namebis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride
PubChem CID11826077
Molecular FormulaC18H19ClN2O5V
Molecular Weight429.76 g/mol
Exact Mass429.04
IUPAC Namebis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride
SMILESCl.O=C1C=CC=C/C1=C1/NCCO1.O=C1C=CC=C/C1=C1/NCCO1.O=[V]
InChIInChI=1S/2C9H9NO2.ClH.O.V/c2*11-8-4-2-1-3-7(8)9-10-5-6-12-9;;;/h2*1-4,10H,5-6H2;1H;;/b2*9-7+;;;
InChIKeyQKQPDPGIUSYJEJ-HJSGBQSNSA-N
XLogP1.33
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.76
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride?
The IUPAC name of bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride (CID 11826077) is bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride.
What is the SMILES notation for bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride?
The canonical SMILES for bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride is Cl.O=C1C=CC=C/C1=C1/NCCO1.O=C1C=CC=C/C1=C1/NCCO1.O=[V].
What is the InChIKey of bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride?
The InChIKey is QKQPDPGIUSYJEJ-HJSGBQSNSA-N. The full InChI is InChI=1S/2C9H9NO2.ClH.O.V/c2*11-8-4-2-1-3-7(8)9-10-5-6-12-9;;;/h2*1-4,10H,5-6H2;1H;;/b2*9-7+;;;.
What are the key properties of bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride?
bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride has a molecular weight of 429.76 g/mol, XLogP of 1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6E)-6-(1,3-oxazolidin-2-ylidene)cyclohexa-2,4-dien-1-one);oxovanadium;hydrochloride is sourced from PubChem (CID 11826077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).