prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate

C12H12N2O4 — CID 82534264

IUPACprop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate
SMILESC#CCOC(=O)c1ccc(OCC(N)=O)c(N)c1
InChIInChI=1S/C12H12N2O4/c1-2-5-17-12(16)8-3-4-10(9(13)6-8)18-7-11(14)15/h1,3-4,6H,5,7,13H2,(H2,14,15)
InChIKeyWJEUNPZTYWQIGR-UHFFFAOYSA-N
MW248.24 g/mol
LogP-0.08
Rot. Bonds5

About prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate

prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 82534264) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Nameprop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate
PubChem CID82534264
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Nameprop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate
SMILESC#CCOC(=O)c1ccc(OCC(N)=O)c(N)c1
InChIInChI=1S/C12H12N2O4/c1-2-5-17-12(16)8-3-4-10(9(13)6-8)18-7-11(14)15/h1,3-4,6H,5,7,13H2,(H2,14,15)
InChIKeyWJEUNPZTYWQIGR-UHFFFAOYSA-N
XLogP-0.08
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxybenzoate
CID 47139600
prop-2-ynyl 3-methoxy-4-phenylmethoxybenzoate
CID 91681830
ethyl 3-amino-4-(2-ethoxyethoxy)benzoate
CID 61306324
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
[2-(carbamoylamino)-2-oxoethyl] 3-amino-4-ethoxybenzoate
CID 61322799
2-methylpropyl 3-amino-4-(2-methylprop-2-enoxy)benzoate
CID 82057396
methyl 3-amino-4-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 43380297
prop-2-ynyl 3-bromo-4-[(3,4-dichlorophenyl)methoxy]benzoate
CID 91683409
prop-2-ynyl 4-(trifluoromethyl)benzoate
CID 91726246
3-amino-4-(fluoromethoxy)benzamide
CID 90933314
2-(2-cyano-4-hydroxyphenoxy)acetamide
CID 130019373
ethyl 3-amino-4-prop-2-enoxybenzoate
CID 82057340

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate (CID 82534264) is prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate is C#CCOC(=O)c1ccc(OCC(N)=O)c(N)c1.
What is the InChIKey of prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is WJEUNPZTYWQIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-2-5-17-12(16)8-3-4-10(9(13)6-8)18-7-11(14)15/h1,3-4,6H,5,7,13H2,(H2,14,15).
What are the key properties of prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate?
prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 248.24 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 3-amino-4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 82534264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).