[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate

C16H15N3O4 — CID 6871707

IUPAC[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(C)=O
InChIInChI=1S/C16H15N3O4/c1-11(20)23-14-4-3-12(9-15(14)22-2)10-18-19-16(21)13-5-7-17-8-6-13/h3-10H,1-2H3,(H,19,21)/b18-10+
InChIKeyPSUHJNDMPGSVDE-VCHYOVAHSA-N
MW313.31 g/mol
LogP1.78
Rot. Bonds5

About [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate

[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate (PubChem CID 6871707) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate
PubChem CID6871707
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate
SMILESCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(C)=O
InChIInChI=1S/C16H15N3O4/c1-11(20)23-14-4-3-12(9-15(14)22-2)10-18-19-16(21)13-5-7-17-8-6-13/h3-10H,1-2H3,(H,19,21)/b18-10+
InChIKeyPSUHJNDMPGSVDE-VCHYOVAHSA-N
XLogP1.78
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

CID 135412163
CID 135412163
CID 6871212
CID 6871212
CID 9574235
CID 9574235
CID 6433573
CID 6433573
CID 135533166
CID 135533166
CID 5390727
CID 5390727
CID 135642283
CID 135642283
CID 1524003
CID 1524003
CID 6321940
CID 6321940
CID 718402
CID 718402
CID 6862671
CID 6862671
CID 5340144
CID 5340144

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate?
The IUPAC name of [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate (CID 6871707) is [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate.
What is the SMILES notation for [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate?
The canonical SMILES for [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate is COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(C)=O.
What is the InChIKey of [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate?
The InChIKey is PSUHJNDMPGSVDE-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-11(20)23-14-4-3-12(9-15(14)22-2)10-18-19-16(21)13-5-7-17-8-6-13/h3-10H,1-2H3,(H,19,21)/b18-10+.
What are the key properties of [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate?
[2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate has a molecular weight of 313.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] acetate is sourced from PubChem (CID 6871707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).