ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate

C11H11NO4 — CID 170904993

IUPACethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate
SMILESCCOC(=O)c1cccc2c1COC(=O)N2
InChIInChI=1S/C11H11NO4/c1-2-15-10(13)7-4-3-5-9-8(7)6-16-11(14)12-9/h3-5H,2,6H2,1H3,(H,12,14)
InChIKeyNOFAFCWPWJNJDV-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.93
Rot. Bonds2

About ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate

ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate (PubChem CID 170904993) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate
PubChem CID170904993
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Nameethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate
SMILESCCOC(=O)c1cccc2c1COC(=O)N2
InChIInChI=1S/C11H11NO4/c1-2-15-10(13)7-4-3-5-9-8(7)6-16-11(14)12-9/h3-5H,2,6H2,1H3,(H,12,14)
InChIKeyNOFAFCWPWJNJDV-UHFFFAOYSA-N
XLogP1.93
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 9H-xanthene-1-carboxylate
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diethyl benzene-1,2-dicarboxylate;oxolan-2-one
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ethyl 2-[(3-oxo-4H-1,4-benzoxazine-5-carbonyl)amino]benzoate
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ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate
CID 176849330
ethyl 2H-chromene-8-carboxylate
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diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
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CID 22334682
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate (CID 170904993) is ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate is CCOC(=O)c1cccc2c1COC(=O)N2.
What is the InChIKey of ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate?
The InChIKey is NOFAFCWPWJNJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-2-15-10(13)7-4-3-5-9-8(7)6-16-11(14)12-9/h3-5H,2,6H2,1H3,(H,12,14).
What are the key properties of ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate?
ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate has a molecular weight of 221.21 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1,4-dihydro-3,1-benzoxazine-5-carboxylate is sourced from PubChem (CID 170904993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).