3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide

C12H16N4O2 — CID 70229038

IUPAC3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide
SMILESCOC1C=C(C(=O)NN)C=CC1n1cnc(C)c1
InChIInChI=1S/C12H16N4O2/c1-8-6-16(7-14-8)10-4-3-9(12(17)15-13)5-11(10)18-2/h3-7,10-11H,13H2,1-2H3,(H,15,17)
InChIKeyJHPKUBSJUQBDIG-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.23
Rot. Bonds3

About 3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide

3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide (PubChem CID 70229038) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide.

Molecular Properties

Compound Name3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide
PubChem CID70229038
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide
SMILESCOC1C=C(C(=O)NN)C=CC1n1cnc(C)c1
InChIInChI=1S/C12H16N4O2/c1-8-6-16(7-14-8)10-4-3-9(12(17)15-13)5-11(10)18-2/h3-7,10-11H,13H2,1-2H3,(H,15,17)
InChIKeyJHPKUBSJUQBDIG-UHFFFAOYSA-N
XLogP0.23
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide?
The IUPAC name of 3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide (CID 70229038) is 3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide.
What is the SMILES notation for 3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide?
The canonical SMILES for 3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide is COC1C=C(C(=O)NN)C=CC1n1cnc(C)c1.
What is the InChIKey of 3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide?
The InChIKey is JHPKUBSJUQBDIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8-6-16(7-14-8)10-4-3-9(12(17)15-13)5-11(10)18-2/h3-7,10-11H,13H2,1-2H3,(H,15,17).
What are the key properties of 3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide?
3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide has a molecular weight of 248.29 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(4-methylimidazol-1-yl)cyclohexa-1,5-diene-1-carbohydrazide is sourced from PubChem (CID 70229038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).