(4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate

C13H18N2O — CID 143519446

IUPAC(4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate
SMILESCC/C(C)=N/N=C(\C)Oc1ccc(C)cc1
InChIInChI=1S/C13H18N2O/c1-5-11(3)14-15-12(4)16-13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3/b14-11+,15-12+
InChIKeyIFXLCGLEFAOSPU-LCPPQYOVSA-N
MW218.30 g/mol
LogP3.58
Rot. Bonds3

About (4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate

(4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate (PubChem CID 143519446) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate.

Molecular Properties

Compound Name(4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate
PubChem CID143519446
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate
SMILESCC/C(C)=N/N=C(\C)Oc1ccc(C)cc1
InChIInChI=1S/C13H18N2O/c1-5-11(3)14-15-12(4)16-13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3/b14-11+,15-12+
InChIKeyIFXLCGLEFAOSPU-LCPPQYOVSA-N
XLogP3.58
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate?
The IUPAC name of (4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate (CID 143519446) is (4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate.
What is the SMILES notation for (4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate?
The canonical SMILES for (4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate is CC/C(C)=N/N=C(\C)Oc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate?
The InChIKey is IFXLCGLEFAOSPU-LCPPQYOVSA-N. The full InChI is InChI=1S/C13H18N2O/c1-5-11(3)14-15-12(4)16-13-8-6-10(2)7-9-13/h6-9H,5H2,1-4H3/b14-11+,15-12+.
What are the key properties of (4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate?
(4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate has a molecular weight of 218.30 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (NE,1E)-N-butan-2-ylideneethanehydrazonate is sourced from PubChem (CID 143519446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).