ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate

C13H17NO3 — CID 141075704

IUPACethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(CC)CNc2ccccc2O1
InChIInChI=1S/C13H17NO3/c1-3-13(12(15)16-4-2)9-14-10-7-5-6-8-11(10)17-13/h5-8,14H,3-4,9H2,1-2H3
InChIKeySSLFJALZEQCWEX-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.20
Rot. Bonds3

About ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate

ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 141075704) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID141075704
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(CC)CNc2ccccc2O1
InChIInChI=1S/C13H17NO3/c1-3-13(12(15)16-4-2)9-14-10-7-5-6-8-11(10)17-13/h5-8,14H,3-4,9H2,1-2H3
InChIKeySSLFJALZEQCWEX-UHFFFAOYSA-N
XLogP2.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2,2-difluoro-3,4-dihydro-1,4-benzoxazine-8-carboxylate
CID 167742455
ethyl 3-hydroxy-2-methylchromene-2-carboxylate
CID 151498146
ethyl (3R)-3,4-dihydro-2H-1,4-benzoxazine-3-carboxylate
CID 22882442
ethyl 4-amino-2,3-dihydrochromene-4-carboxylate
CID 3944354
ethyl 4H-chromene-4-carboxylate
CID 91620312
ethyl 5-ethyl-3-naphthalen-2-yl-4H-1,2-oxazole-5-carboxylate
CID 68830519
2-methyl-2-propan-2-yl-3,4-dihydro-1,4-benzoxazine
CID 114494580
ethyl (3S)-2,3-dihydro-1H-indole-3-carboxylate;hydrochloride
CID 172907953
ethyl 1-(2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbonyl)piperidine-2-carboxylate
CID 75795787
diethyl 3,9-dimethyl-2,10-dioxatetracyclo[6.5.2.04,14.011,15]pentadeca-1(14),4,7,11(15),12-pentaene-3,9-dicarboxylate
CID 14686998
ethyl 3-fluoro-2-oxo-1H-indole-3-carboxylate
CID 11195429
ethyl 4H-1,4-benzoxazine-2-carboxylate
CID 21484374

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate (CID 141075704) is ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(CC)CNc2ccccc2O1.
What is the InChIKey of ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is SSLFJALZEQCWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-13(12(15)16-4-2)9-14-10-7-5-6-8-11(10)17-13/h5-8,14H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate?
ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-3,4-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 141075704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).