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

C14H16N4O — CID 16682414

IUPAC4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine
SMILESC/N=C1\C=C/C(=N/N=c2\ccn(O)cc2C)C=C1C
InChIInChI=1S/C14H16N4O/c1-10-8-12(4-5-13(10)15-3)16-17-14-6-7-18(19)9-11(14)2/h4-9,19H,1-3H3/b15-13+,16-12-,17-14+
InChIKeyZUIPUTGMRKXWTJ-VKSRPTJPSA-N
MW256.31 g/mol
LogP1.88
Rot. Bonds1

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

4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine (PubChem CID 16682414) has the molecular formula C14H16N4O and a molecular weight of 256.31 g/mol. Its IUPAC name is 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine.

Molecular Properties

Compound Name4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine
PubChem CID16682414
Molecular FormulaC14H16N4O
Molecular Weight256.31 g/mol
Exact Mass256.13
IUPAC Name4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine
SMILESC/N=C1\C=C/C(=N/N=c2\ccn(O)cc2C)C=C1C
InChIInChI=1S/C14H16N4O/c1-10-8-12(4-5-13(10)15-3)16-17-14-6-7-18(19)9-11(14)2/h4-9,19H,1-3H3/b15-13+,16-12-,17-14+
InChIKeyZUIPUTGMRKXWTJ-VKSRPTJPSA-N
XLogP1.88
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.88
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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Frequently Asked Questions

What is the IUPAC name of 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine?
The IUPAC name of 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine (CID 16682414) is 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine.
What is the SMILES notation for 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine?
The canonical SMILES for 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine is C/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]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine?
The InChIKey is ZUIPUTGMRKXWTJ-VKSRPTJPSA-N. The full InChI is InChI=1S/C14H16N4O/c1-10-8-12(4-5-13(10)15-3)16-17-14-6-7-18(19)9-11(14)2/h4-9,19H,1-3H3/b15-13+,16-12-,17-14+.
What are the key properties of 4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine?
4-N-[(E)-(1-hydroxy-3-methyl-4-pyridinylidene)amino]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine has a molecular weight of 256.31 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 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]-1-N,2-dimethylcyclohexa-2,5-diene-1,4-diimine is sourced from PubChem (CID 16682414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).