[5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate

C17H18N4O4 — CID 10617265

IUPAC[5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cnc(C)c(OC(C)=O)c1/C=N/Nc1ccccn1
InChIInChI=1S/C17H18N4O4/c1-11-17(25-13(3)23)15(14(8-19-11)10-24-12(2)22)9-20-21-16-6-4-5-7-18-16/h4-9H,10H2,1-3H3,(H,18,21)/b20-9+
InChIKeyDZQFFIOFDOGQAR-AWQFTUOYSA-N
MW342.36 g/mol
LogP2.22
Rot. Bonds6

About [5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate

[5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate (PubChem CID 10617265) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is [5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate
PubChem CID10617265
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name[5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cnc(C)c(OC(C)=O)c1/C=N/Nc1ccccn1
InChIInChI=1S/C17H18N4O4/c1-11-17(25-13(3)23)15(14(8-19-11)10-24-12(2)22)9-20-21-16-6-4-5-7-18-16/h4-9H,10H2,1-3H3,(H,18,21)/b20-9+
InChIKeyDZQFFIOFDOGQAR-AWQFTUOYSA-N
XLogP2.22
TPSA102.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate?
The IUPAC name of [5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate (CID 10617265) is [5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1cnc(C)c(OC(C)=O)c1/C=N/Nc1ccccn1.
What is the InChIKey of [5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate?
The InChIKey is DZQFFIOFDOGQAR-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-11-17(25-13(3)23)15(14(8-19-11)10-24-12(2)22)9-20-21-16-6-4-5-7-18-16/h4-9H,10H2,1-3H3,(H,18,21)/b20-9+.
What are the key properties of [5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate?
[5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate has a molecular weight of 342.36 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetyloxy-6-methyl-4-[(E)-(pyridin-2-ylhydrazinylidene)methyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 10617265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).