ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate

C14H15NO4 — CID 141383085

IUPACethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate
SMILESC=Cc1cc(C(=O)OCC)c(N)cc1C1OC=CO1
InChIInChI=1S/C14H15NO4/c1-3-9-7-11(13(16)17-4-2)12(15)8-10(9)14-18-5-6-19-14/h3,5-8,14H,1,4,15H2,2H3
InChIKeyPGYKFGCJRPGLAM-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.61
Rot. Bonds4

About ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate

ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate (PubChem CID 141383085) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate
PubChem CID141383085
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nameethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate
SMILESC=Cc1cc(C(=O)OCC)c(N)cc1C1OC=CO1
InChIInChI=1S/C14H15NO4/c1-3-9-7-11(13(16)17-4-2)12(15)8-10(9)14-18-5-6-19-14/h3,5-8,14H,1,4,15H2,2H3
InChIKeyPGYKFGCJRPGLAM-UHFFFAOYSA-N
XLogP2.61
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-methylbenzoate
CID 141383087
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
tetraethyl pentacene-2,3,9,10-tetracarboxylate
CID 102587612
ethyl 5-ethenyl-2-oxo-1H-pyridine-3-carboxylate
CID 22897227
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
CID 138478950
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 5-ethenyl-6-ethylpyridine-3-carboxylate
CID 169260890
ethyl 5,6-diamino-2-methylpyridine-3-carboxylate
CID 170959467
ethane;ethyl 2-amino-4,5-bis(2-methoxyethoxy)benzoate
CID 143274795
ethyl 2-amino-4-(3-chloropropoxy)-5-methoxybenzoate
CID 23033019
ethyl 4-ethenyl-3,5-dihydroxybenzoate
CID 102254331

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate?
The IUPAC name of ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate (CID 141383085) is ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate.
What is the SMILES notation for ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate?
The canonical SMILES for ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate is C=Cc1cc(C(=O)OCC)c(N)cc1C1OC=CO1.
What is the InChIKey of ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate?
The InChIKey is PGYKFGCJRPGLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-3-9-7-11(13(16)17-4-2)12(15)8-10(9)14-18-5-6-19-14/h3,5-8,14H,1,4,15H2,2H3.
What are the key properties of ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate?
ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate has a molecular weight of 261.28 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(1,3-dioxol-2-yl)-5-ethenylbenzoate is sourced from PubChem (CID 141383085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).