(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate

C9H9NO3 — CID 71339719

IUPAC(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
SMILESCC(=O)Oc1ccc(N)ccc1=O
InChIInChI=1S/C9H9NO3/c1-6(11)13-9-5-3-7(10)2-4-8(9)12/h2-5H,10H2,1H3
InChIKeyWFPMCAPTKUITIL-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.55
Rot. Bonds1

About (4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate

(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate (PubChem CID 71339719) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is (4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate.

Molecular Properties

Compound Name(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
PubChem CID71339719
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
SMILESCC(=O)Oc1ccc(N)ccc1=O
InChIInChI=1S/C9H9NO3/c1-6(11)13-9-5-3-7(10)2-4-8(9)12/h2-5H,10H2,1H3
InChIKeyWFPMCAPTKUITIL-UHFFFAOYSA-N
XLogP0.55
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-acetyloxy-5-aminobenzoic acid
CID 13140652
[2-(4-aminophenyl)phenyl] acetate
CID 68788383
(4-aminophenyl) acetate;nitrous acid
CID 174579192
[4-(4-acetyloxy-3-aminophenyl)-2-aminophenyl] acetate
CID 172815309
(5-amino-2-pyrrolidin-1-ylphenyl) acetate
CID 165348807
(7-amino-2-oxochromen-3-yl) acetate
CID 141051304
(6-methyl-2-oxopyran-3-yl) acetate
CID 123886346
(2-amino-6-chloro-3-pyridinyl) acetate
CID 143445346
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
ethyl 2-acetyloxy-4-aminobenzoate
CID 90384758
bis(4-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) carbonate
CID 174157967
(8-acetyloxyquinoxalin-5-yl) acetate
CID 119081746

Frequently Asked Questions

What is the IUPAC name of (4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
The IUPAC name of (4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate (CID 71339719) is (4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate.
What is the SMILES notation for (4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
The canonical SMILES for (4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate is CC(=O)Oc1ccc(N)ccc1=O.
What is the InChIKey of (4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
The InChIKey is WFPMCAPTKUITIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6(11)13-9-5-3-7(10)2-4-8(9)12/h2-5H,10H2,1H3.
What are the key properties of (4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate?
(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate has a molecular weight of 179.17 g/mol, XLogP of 0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate is sourced from PubChem (CID 71339719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).