4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine

C13H14N4O — CID 54606662

IUPAC4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\N=c2/ccn(O)cc2C)C=C1C
InChIInChI=1S/C13H14N4O/c1-9-7-11(3-4-12(9)14)15-16-13-5-6-17(18)8-10(13)2/h3-8,14,18H,1-2H3/b14-12+,15-11+,16-13+
InChIKeyCNGUCKSUIOTFLT-ZYKCUJLFSA-N
MW242.28 g/mol
LogP1.83
Rot. Bonds1

About 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine

4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 54606662) has the molecular formula C13H14N4O and a molecular weight of 242.28 g/mol. Its IUPAC name is 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine
PubChem CID54606662
Molecular FormulaC13H14N4O
Molecular Weight242.28 g/mol
Exact Mass242.12
IUPAC Name4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine
SMILES[H]/N=C1\C=C/C(=N\N=c2/ccn(O)cc2C)C=C1C
InChIInChI=1S/C13H14N4O/c1-9-7-11(3-4-12(9)14)15-16-13-5-6-17(18)8-10(13)2/h3-8,14,18H,1-2H3/b14-12+,15-11+,16-13+
InChIKeyCNGUCKSUIOTFLT-ZYKCUJLFSA-N
XLogP1.83
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
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'}

Analyze 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine with MolForge

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Related Compounds

4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine
CID 16682414
Pyridine, 1-oxide, 4-p-aminophenyl-
CID 4401630
(4e)-4-Imino-3-methylpyridin-1(4h)-ol
CID 247773
5-Ethyl-1-hydroxy-2-methylpyridin-4-imine
CID 4047219
2-(o-aminophenyl)pyridine N-oxide
CID 87541817
4-N-[(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine
CID 298477
4-N-[(Z)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine
CID 6250143
4-[2-(1-Hydroxy-4-pyridinylidene)ethylidene]cyclohexa-2,5-dien-1-imine
CID 19741860
4-Amino-2,3-dimethylpyridin-1-ium-1-olate
CID 45079838
6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]-3-imino-4-methylcyclohexa-1,4-dien-1-amine
CID 58671717
6-[(E)-(1-hydroxy-4-methyl-2-pyridinylidene)hydrazinylidene]-3-imino-4-methylcyclohexa-1,4-dien-1-amine
CID 58671722
2-N-[(E)-(1-hydroxy-4-methyl-2-pyridinylidene)amino]-4,5-dimethylcyclohexa-3,5-diene-1,2-diimine
CID 58671729

Frequently Asked Questions

What is the IUPAC name of 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine (CID 54606662) is 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine is [H]/N=C1\C=C/C(=N\N=c2/ccn(O)cc2C)C=C1C.
What is the InChIKey of 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is CNGUCKSUIOTFLT-ZYKCUJLFSA-N. The full InChI is InChI=1S/C13H14N4O/c1-9-7-11(3-4-12(9)14)15-16-13-5-6-17(18)8-10(13)2/h3-8,14,18H,1-2H3/b14-12+,15-11+,16-13+.
What are the key properties of 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine?
4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 242.28 g/mol, XLogP of 1.83, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-2-methylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 54606662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).