dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate

C16H18N2O6 — CID 168570589

IUPACdimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2c(c1)NC(=O)C(C)(C)O2)C(=O)OC
InChIInChI=1S/C16H18N2O6/c1-16(2)15(21)18-10-7-9(5-6-12(10)24-16)17-11(14(20)23-4)8-13(19)22-3/h5-8,17H,1-4H3,(H,18,21)/b11-8+
InChIKeyMSKCMZJPPZWSPR-DHZHZOJOSA-N
MW334.33 g/mol
LogP1.44
Rot. Bonds4

About dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate

dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate (PubChem CID 168570589) has the molecular formula C16H18N2O6 and a molecular weight of 334.33 g/mol. Its IUPAC name is dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate
PubChem CID168570589
Molecular FormulaC16H18N2O6
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Namedimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2c(c1)NC(=O)C(C)(C)O2)C(=O)OC
InChIInChI=1S/C16H18N2O6/c1-16(2)15(21)18-10-7-9(5-6-12(10)24-16)17-11(14(20)23-4)8-13(19)22-3/h5-8,17H,1-4H3,(H,18,21)/b11-8+
InChIKeyMSKCMZJPPZWSPR-DHZHZOJOSA-N
XLogP1.44
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate (CID 168570589) is dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2c(c1)NC(=O)C(C)(C)O2)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate?
The InChIKey is MSKCMZJPPZWSPR-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H18N2O6/c1-16(2)15(21)18-10-7-9(5-6-12(10)24-16)17-11(14(20)23-4)8-13(19)22-3/h5-8,17H,1-4H3,(H,18,21)/b11-8+.
What are the key properties of dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate has a molecular weight of 334.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate is sourced from PubChem (CID 168570589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).