methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate

C10H13NO4 — CID 121215567

IUPACmethyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate
SMILESCOC(=O)N1CC(=O)OC2C=CCCC21
InChIInChI=1S/C10H13NO4/c1-14-10(13)11-6-9(12)15-8-5-3-2-4-7(8)11/h3,5,7-8H,2,4,6H2,1H3
InChIKeyNXNJLINVZJDSNX-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.70
Rot. Bonds

About methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate

methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate (PubChem CID 121215567) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate
PubChem CID121215567
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate
SMILESCOC(=O)N1CC(=O)OC2C=CCCC21
InChIInChI=1S/C10H13NO4/c1-14-10(13)11-6-9(12)15-8-5-3-2-4-7(8)11/h3,5,7-8H,2,4,6H2,1H3
InChIKeyNXNJLINVZJDSNX-UHFFFAOYSA-N
XLogP0.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate?
The IUPAC name of methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate (CID 121215567) is methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate is COC(=O)N1CC(=O)OC2C=CCCC21.
What is the InChIKey of methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate?
The InChIKey is NXNJLINVZJDSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-14-10(13)11-6-9(12)15-8-5-3-2-4-7(8)11/h3,5,7-8H,2,4,6H2,1H3.
What are the key properties of methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate?
methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-4a,5,6,8a-tetrahydro-3H-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 121215567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).