ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate

C13H17NO5 — CID 138478950

IUPACethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
SMILESCCOC(=O)c1cc2c(cc1N)OCCOCCO2
InChIInChI=1S/C13H17NO5/c1-2-17-13(15)9-7-11-12(8-10(9)14)19-6-4-16-3-5-18-11/h7-8H,2-6,14H2,1H3
InChIKeyQGZFYEQGZLOGPS-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.23
Rot. Bonds2

About ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate

ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate (PubChem CID 138478950) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate.

Molecular Properties

Compound Nameethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
PubChem CID138478950
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Nameethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate
SMILESCCOC(=O)c1cc2c(cc1N)OCCOCCO2
InChIInChI=1S/C13H17NO5/c1-2-17-13(15)9-7-11-12(8-10(9)14)19-6-4-16-3-5-18-11/h7-8H,2-6,14H2,1H3
InChIKeyQGZFYEQGZLOGPS-UHFFFAOYSA-N
XLogP1.23
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 15-nitro-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 58363677
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium;tetraethyl 2,5,8,11,14,19,22,25,28,31-decaoxatricyclo[30.2.2.215,18]octatriaconta-1(34),15,17,32,35,37-hexaene-16,33,35,37-tetracarboxylate;dihexafluorophosphate
CID 154584346
propan-2-yl 7-amino-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 54924505
ethyl 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetate
CID 55017534
ethyl 6-propyl-1,3-benzodioxole-5-carboxylate
CID 91664941
3,3-dimethylbutyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543579
oxolan-3-ylmethyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543566
ethyl 2-amino-4-(2-methoxyethoxy)-5-(2-morpholin-4-ylethoxy)benzoate
CID 11079114
2-ethylhexyl 6-amino-1,3-benzodioxole-5-carboxylate
CID 103543556

Frequently Asked Questions

What is the IUPAC name of ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate?
The IUPAC name of ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate (CID 138478950) is ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate.
What is the SMILES notation for ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate?
The canonical SMILES for ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate is CCOC(=O)c1cc2c(cc1N)OCCOCCO2.
What is the InChIKey of ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate?
The InChIKey is QGZFYEQGZLOGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-2-17-13(15)9-7-11-12(8-10(9)14)19-6-4-16-3-5-18-11/h7-8H,2-6,14H2,1H3.
What are the key properties of ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate?
ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-amino-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-10-carboxylate is sourced from PubChem (CID 138478950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).