[4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate

C12H12ClNO4 — CID 123483995

IUPAC[4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate
SMILESC/N=C/c1c(OC(C)=O)ccc(OC(C)=O)c1Cl
InChIInChI=1S/C12H12ClNO4/c1-7(15)17-10-4-5-11(18-8(2)16)12(13)9(10)6-14-3/h4-6H,1-3H3/b14-6+
InChIKeyFIIREYOXZDHOGT-MKMNVTDBSA-N
MW269.68 g/mol
LogP2.24
Rot. Bonds3

About [4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate

[4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate (PubChem CID 123483995) has the molecular formula C12H12ClNO4 and a molecular weight of 269.68 g/mol. Its IUPAC name is [4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate
PubChem CID123483995
Molecular FormulaC12H12ClNO4
Molecular Weight269.68 g/mol
Exact Mass269.05
IUPAC Name[4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate
SMILESC/N=C/c1c(OC(C)=O)ccc(OC(C)=O)c1Cl
InChIInChI=1S/C12H12ClNO4/c1-7(15)17-10-4-5-11(18-8(2)16)12(13)9(10)6-14-3/h4-6H,1-3H3/b14-6+
InChIKeyFIIREYOXZDHOGT-MKMNVTDBSA-N
XLogP2.24
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.68
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate?
The IUPAC name of [4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate (CID 123483995) is [4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate.
What is the SMILES notation for [4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate?
The canonical SMILES for [4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate is C/N=C/c1c(OC(C)=O)ccc(OC(C)=O)c1Cl.
What is the InChIKey of [4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate?
The InChIKey is FIIREYOXZDHOGT-MKMNVTDBSA-N. The full InChI is InChI=1S/C12H12ClNO4/c1-7(15)17-10-4-5-11(18-8(2)16)12(13)9(10)6-14-3/h4-6H,1-3H3/b14-6+.
What are the key properties of [4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate?
[4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate has a molecular weight of 269.68 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3-chloro-2-(methyliminomethyl)phenyl] acetate is sourced from PubChem (CID 123483995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).