ethyl 2H-3,1-benzoxazine-6-carboxylate

C11H11NO3 — CID 140976929

IUPACethyl 2H-3,1-benzoxazine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)=COCN=2
InChIInChI=1S/C11H11NO3/c1-2-15-11(13)8-3-4-10-9(5-8)6-14-7-12-10/h3-6H,2,7H2,1H3
InChIKeyPBYMPYAAWSKAQI-UHFFFAOYSA-N
MW205.21 g/mol
LogP0.21
Rot. Bonds2

About ethyl 2H-3,1-benzoxazine-6-carboxylate

ethyl 2H-3,1-benzoxazine-6-carboxylate (PubChem CID 140976929) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is ethyl 2H-3,1-benzoxazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2H-3,1-benzoxazine-6-carboxylate
PubChem CID140976929
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Nameethyl 2H-3,1-benzoxazine-6-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)=COCN=2
InChIInChI=1S/C11H11NO3/c1-2-15-11(13)8-3-4-10-9(5-8)6-14-7-12-10/h3-6H,2,7H2,1H3
InChIKeyPBYMPYAAWSKAQI-UHFFFAOYSA-N
XLogP0.21
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-fluoro-2,3-dihydroquinoxaline-6-carboxylate
CID 163796855
ethyl (2R)-2-methyl-3-oxo-2H-quinoxaline-6-carboxylate
CID 119057460
Ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate
CID 54066856
ethyl 2-ethoxy-3-oxo-2H-quinoline-6-carboxylate
CID 67695451
Methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate
CID 67807430
Prop-2-enyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate
CID 70455854
Methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 70456484
Prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587
Ethyl 4-chloroiminocyclohexa-1,5-diene-1-carboxylate
CID 70561699
(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate
CID 71138787
Butyl benzo[c][1]benzazocine-9-carboxylate
CID 90942501
2H-3,1-benzoxazine-7-carboxylic acid
CID 91584751

Frequently Asked Questions

What is the IUPAC name of ethyl 2H-3,1-benzoxazine-6-carboxylate?
The IUPAC name of ethyl 2H-3,1-benzoxazine-6-carboxylate (CID 140976929) is ethyl 2H-3,1-benzoxazine-6-carboxylate.
What is the SMILES notation for ethyl 2H-3,1-benzoxazine-6-carboxylate?
The canonical SMILES for ethyl 2H-3,1-benzoxazine-6-carboxylate is CCOC(=O)c1ccc2c(c1)=COCN=2.
What is the InChIKey of ethyl 2H-3,1-benzoxazine-6-carboxylate?
The InChIKey is PBYMPYAAWSKAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-15-11(13)8-3-4-10-9(5-8)6-14-7-12-10/h3-6H,2,7H2,1H3.
What are the key properties of ethyl 2H-3,1-benzoxazine-6-carboxylate?
ethyl 2H-3,1-benzoxazine-6-carboxylate has a molecular weight of 205.21 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2H-3,1-benzoxazine-6-carboxylate is sourced from PubChem (CID 140976929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).