4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one

C13H13N3O2 — CID 58671718

IUPAC4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=N/N=c2\ccccn2O)C(C)=CC1=O
InChIInChI=1S/C13H13N3O2/c1-9-8-12(17)10(2)7-11(9)14-15-13-5-3-4-6-16(13)18/h3-8,18H,1-2H3/b14-11?,15-13+
InChIKeyMBGZDUBGOYFNOO-BKXJIJFLSA-N
MW243.27 g/mol
LogP1.46
Rot. Bonds1

About 4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one

4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one (PubChem CID 58671718) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one
PubChem CID58671718
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one
SMILESCC1=CC(=N/N=c2\ccccn2O)C(C)=CC1=O
InChIInChI=1S/C13H13N3O2/c1-9-8-12(17)10(2)7-11(9)14-15-13-5-3-4-6-16(13)18/h3-8,18H,1-2H3/b14-11?,15-13+
InChIKeyMBGZDUBGOYFNOO-BKXJIJFLSA-N
XLogP1.46
TPSA66.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 18720646
5-amino-4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2-methylcyclohexa-2,5-dien-1-one
CID 58620404
4-[(E)-(1-hydroxy-4-methyl-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 58671714
4-[(E)-(1-hydroxy-6-methyl-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 58671715
3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one
CID 58671720
3-(dimethylamino)-4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one
CID 58671723
1-(1-Hydroxy-6-methylimino-3-pyridinyl)ethanone
CID 59165922
3-(Dimethylamino)-6-[(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one
CID 59879676
4-[(1-Hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 71026917
4-[(1-Hydroxy-6-methyl-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 71026919
4-[(1-Hydroxy-2-pyridinylidene)hydrazinylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 71026920
3-(Dimethylamino)-4-[(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,5-dien-1-one
CID 71026921

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one?
The IUPAC name of 4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one (CID 58671718) is 4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one is CC1=CC(=N/N=c2\ccccn2O)C(C)=CC1=O.
What is the InChIKey of 4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one?
The InChIKey is MBGZDUBGOYFNOO-BKXJIJFLSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-8-12(17)10(2)7-11(9)14-15-13-5-3-4-6-16(13)18/h3-8,18H,1-2H3/b14-11?,15-13+.
What are the key properties of 4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one?
4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one has a molecular weight of 243.27 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-2,5-dimethylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 58671718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).