dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate

C15H16N2O6 — CID 168569165

IUPACdimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2c(c1)OC(C)C(=O)N2)C(=O)OC
InChIInChI=1S/C15H16N2O6/c1-8-14(19)17-10-5-4-9(6-12(10)23-8)16-11(15(20)22-3)7-13(18)21-2/h4-8,16H,1-3H3,(H,17,19)/b11-7+
InChIKeyIXOWIWCUFHIIBV-YRNVUSSQSA-N
MW320.30 g/mol
LogP1.05
Rot. Bonds4

About dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate

dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate (PubChem CID 168569165) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate
PubChem CID168569165
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Namedimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc2c(c1)OC(C)C(=O)N2)C(=O)OC
InChIInChI=1S/C15H16N2O6/c1-8-14(19)17-10-5-4-9(6-12(10)23-8)16-11(15(20)22-3)7-13(18)21-2/h4-8,16H,1-3H3,(H,17,19)/b11-7+
InChIKeyIXOWIWCUFHIIBV-YRNVUSSQSA-N
XLogP1.05
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl (E)-2-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]but-2-enedioate
CID 168570589
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
2-methyl-3-oxo-N-phenyl-4H-1,4-benzoxazine-7-carboxamide
CID 110682825
N-(4-ethoxyphenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 110682853
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
CID 60941117
2-methyl-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pent-2-enamide
CID 76885149
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
dimethyl (E)-2-[(4-methyl-2-oxo-1H-quinolin-6-yl)amino]but-2-enedioate
CID 168568951
2,4-dimethoxy-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 17392422

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate (CID 168569165) is dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1ccc2c(c1)OC(C)C(=O)N2)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate?
The InChIKey is IXOWIWCUFHIIBV-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-8-14(19)17-10-5-4-9(6-12(10)23-8)16-11(15(20)22-3)7-13(18)21-2/h4-8,16H,1-3H3,(H,17,19)/b11-7+.
What are the key properties of dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate has a molecular weight of 320.30 g/mol, XLogP of 1.05, 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-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)amino]but-2-enedioate is sourced from PubChem (CID 168569165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).