[3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate

C10H11NO3 — CID 54441497

IUPAC[3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate
SMILESNCC(=O)OCC1=CC(=C=O)CC=C1
InChIInChI=1S/C10H11NO3/c11-5-10(13)14-7-9-3-1-2-8(4-9)6-12/h1,3-4H,2,5,7,11H2
InChIKeyWOKPJIVGCSVBLJ-UHFFFAOYSA-N
MW193.20 g/mol
LogP0.13
Rot. Bonds3

About [3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate

[3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate (PubChem CID 54441497) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is [3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate.

Molecular Properties

Compound Name[3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate
PubChem CID54441497
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name[3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate
SMILESNCC(=O)OCC1=CC(=C=O)CC=C1
InChIInChI=1S/C10H11NO3/c11-5-10(13)14-7-9-3-1-2-8(4-9)6-12/h1,3-4H,2,5,7,11H2
InChIKeyWOKPJIVGCSVBLJ-UHFFFAOYSA-N
XLogP0.13
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate?
The IUPAC name of [3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate (CID 54441497) is [3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate.
What is the SMILES notation for [3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate?
The canonical SMILES for [3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate is NCC(=O)OCC1=CC(=C=O)CC=C1.
What is the InChIKey of [3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate?
The InChIKey is WOKPJIVGCSVBLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c11-5-10(13)14-7-9-3-1-2-8(4-9)6-12/h1,3-4H,2,5,7,11H2.
What are the key properties of [3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate?
[3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate has a molecular weight of 193.20 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(oxomethylidene)cyclohexa-1,5-dien-1-yl]methyl 2-aminoacetate is sourced from PubChem (CID 54441497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).