(6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one

C13H14N4O2 — CID 162522956

IUPAC(6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one
SMILESCN(C)C1=CC(=O)/C(=N/N=c2\ccccn2O)C=C1
InChIInChI=1S/C13H14N4O2/c1-16(2)10-6-7-11(12(18)9-10)14-15-13-5-3-4-8-17(13)19/h3-9,19H,1-2H3/b14-11+,15-13+
InChIKeyYQLZSLNRKWQREV-KFWRFBQVSA-N
MW258.28 g/mol
LogP0.57
Rot. Bonds2

About (6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one

(6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one (PubChem CID 162522956) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one
PubChem CID162522956
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one
SMILESCN(C)C1=CC(=O)/C(=N/N=c2\ccccn2O)C=C1
InChIInChI=1S/C13H14N4O2/c1-16(2)10-6-7-11(12(18)9-10)14-15-13-5-3-4-8-17(13)19/h3-9,19H,1-2H3/b14-11+,15-13+
InChIKeyYQLZSLNRKWQREV-KFWRFBQVSA-N
XLogP0.57
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one?
The IUPAC name of (6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one (CID 162522956) is (6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one is CN(C)C1=CC(=O)/C(=N/N=c2\ccccn2O)C=C1.
What is the InChIKey of (6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one?
The InChIKey is YQLZSLNRKWQREV-KFWRFBQVSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-16(2)10-6-7-11(12(18)9-10)14-15-13-5-3-4-8-17(13)19/h3-9,19H,1-2H3/b14-11+,15-13+.
What are the key properties of (6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one?
(6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one has a molecular weight of 258.28 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3-(dimethylamino)-6-[(E)-(1-hydroxy-2-pyridinylidene)hydrazinylidene]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 162522956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).