ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate

C11H12N2O3 — CID 12873422

IUPACethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OCC(N)=N2
InChIInChI=1S/C11H12N2O3/c1-2-15-11(14)7-3-4-8-9(5-7)16-6-10(12)13-8/h3-5H,2,6H2,1H3,(H2,12,13)
InChIKeyWJEHOFJDEZROPB-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.24
Rot. Bonds2

About ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate

ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate (PubChem CID 12873422) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate
PubChem CID12873422
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Nameethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)OCC(N)=N2
InChIInChI=1S/C11H12N2O3/c1-2-15-11(14)7-3-4-8-9(5-7)16-6-10(12)13-8/h3-5H,2,6H2,1H3,(H2,12,13)
InChIKeyWJEHOFJDEZROPB-UHFFFAOYSA-N
XLogP1.24
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-(3-amino-2H-1,4-benzoxazin-7-yl)carbamate
CID 13027362
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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
ethyl 6-aminonaphthalene-2-carboxylate
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CID 13456007
(4-ethoxycarbonylphenyl)methyl 1,3-benzodioxole-5-carboxylate
CID 3926657
ethyl 3,3-dimethyl-2-methylsulfanyl-4H-quinoline-6-carboxylate
CID 54364132
ethyl 2-ethylquinoline-6-carboxylate
CID 142697026
ethyl 2,2-dichloro-1,3-benzodioxole-5-carboxylate
CID 52911141
ethyl 2-methyl-2,3-dihydro-1-benzoxepine-7-carboxylate
CID 118096619
ethyl 4H-chromene-7-carboxylate
CID 69083368
ethyl 4-amino-3-hydroxybenzoate
CID 12784565

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate?
The IUPAC name of ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate (CID 12873422) is ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate.
What is the SMILES notation for ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate?
The canonical SMILES for ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate is CCOC(=O)c1ccc2c(c1)OCC(N)=N2.
What is the InChIKey of ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate?
The InChIKey is WJEHOFJDEZROPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-2-15-11(14)7-3-4-8-9(5-7)16-6-10(12)13-8/h3-5H,2,6H2,1H3,(H2,12,13).
What are the key properties of ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate?
ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate has a molecular weight of 220.23 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2H-1,4-benzoxazine-7-carboxylate is sourced from PubChem (CID 12873422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).