lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one

C8H8LiNO2 — CID 21239746

IUPAClithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=C(C)C1=N[O-].[Li+]
InChIInChI=1S/C8H9NO2.Li/c1-5-3-7(10)4-6(2)8(5)9-11;/h3-4,11H,1-2H3;/q;+1/p-1
InChIKeyJXZPDGMEBSNMSB-UHFFFAOYSA-M
MW157.10 g/mol
LogP-1.60
Rot. Bonds

About lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one

lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one (PubChem CID 21239746) has the molecular formula C8H8LiNO2 and a molecular weight of 157.10 g/mol. Its IUPAC name is lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Namelithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one
PubChem CID21239746
Molecular FormulaC8H8LiNO2
Molecular Weight157.10 g/mol
Exact Mass157.07
IUPAC Namelithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one
SMILESCC1=CC(=O)C=C(C)C1=N[O-].[Li+]
InChIInChI=1S/C8H9NO2.Li/c1-5-3-7(10)4-6(2)8(5)9-11;/h3-4,11H,1-2H3;/q;+1/p-1
InChIKeyJXZPDGMEBSNMSB-UHFFFAOYSA-M
XLogP-1.60
TPSA52.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.10
LogP ≤ 5-1.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium 2,6-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one
CID 21236093
N-(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)methanesulfonamide
CID 5090171
sodium 2,6-ditert-butyl-4-oxidoiminocyclohexa-2,5-dien-1-one
CID 23711450
2-(chloromethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
CID 100966393
2,6-dimethoxycyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 172805370
2-methylcyclohexa-2,5-diene-1,4-dione
CID 141014502
[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] 2-chlorobenzoate
CID 710882
copper bis((6Z)-4-methyl-6-oxidoiminocyclohexa-2,4-dien-1-one)
CID 131881800
lithium nitrite
CID 23673709
2,6-dimethyl-4-sulfanylidenecyclohexa-2,5-dien-1-one
CID 100937387
[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate
CID 2304811
2,2,8,8,14,14,20,20-octamethyl-2,8,14,20-tetrasilapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,6,9,12,15,18,21-octaene-5,11,17,23,25,26,27,28-octone
CID 5251414

Frequently Asked Questions

What is the IUPAC name of lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one?
The IUPAC name of lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one (CID 21239746) is lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one?
The canonical SMILES for lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one is CC1=CC(=O)C=C(C)C1=N[O-].[Li+].
What is the InChIKey of lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one?
The InChIKey is JXZPDGMEBSNMSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO2.Li/c1-5-3-7(10)4-6(2)8(5)9-11;/h3-4,11H,1-2H3;/q;+1/p-1.
What are the key properties of lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one?
lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one has a molecular weight of 157.10 g/mol, XLogP of -1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 3,5-dimethyl-4-oxidoiminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 21239746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).