methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate

C13H14N2O4 — CID 169171351

IUPACmethyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate
SMILESC=CCN1C(=O)COc2cc(N)c(C(=O)OC)cc21
InChIInChI=1S/C13H14N2O4/c1-3-4-15-10-5-8(13(17)18-2)9(14)6-11(10)19-7-12(15)16/h3,5-6H,1,4,7,14H2,2H3
InChIKeyMOUVGBVOOVOZJV-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.97
Rot. Bonds3

About methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate

methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate (PubChem CID 169171351) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate.

Molecular Properties

Compound Namemethyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate
PubChem CID169171351
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Namemethyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate
SMILESC=CCN1C(=O)COc2cc(N)c(C(=O)OC)cc21
InChIInChI=1S/C13H14N2O4/c1-3-4-15-10-5-8(13(17)18-2)9(14)6-11(10)19-7-12(15)16/h3,5-6H,1,4,7,14H2,2H3
InChIKeyMOUVGBVOOVOZJV-UHFFFAOYSA-N
XLogP0.97
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-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 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate?
The IUPAC name of methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate (CID 169171351) is methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate.
What is the SMILES notation for methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate?
The canonical SMILES for methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate is C=CCN1C(=O)COc2cc(N)c(C(=O)OC)cc21.
What is the InChIKey of methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate?
The InChIKey is MOUVGBVOOVOZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-3-4-15-10-5-8(13(17)18-2)9(14)6-11(10)19-7-12(15)16/h3,5-6H,1,4,7,14H2,2H3.
What are the key properties of methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate?
methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate has a molecular weight of 262.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-amino-3-oxo-4-prop-2-enyl-1,4-benzoxazine-6-carboxylate is sourced from PubChem (CID 169171351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).