dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate

C16H17NO5 — CID 168569548

IUPACdimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c1C(=O)CCC2)C(=O)OC
InChIInChI=1S/C16H17NO5/c1-21-14(19)9-12(16(20)22-2)17-11-7-3-5-10-6-4-8-13(18)15(10)11/h3,5,7,9,17H,4,6,8H2,1-2H3/b12-9+
InChIKeyQFDWBSNWKCPNHA-FMIVXFBMSA-N
MW303.31 g/mol
LogP1.85
Rot. Bonds4

About dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate

dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate (PubChem CID 168569548) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate
PubChem CID168569548
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namedimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cccc2c1C(=O)CCC2)C(=O)OC
InChIInChI=1S/C16H17NO5/c1-21-14(19)9-12(16(20)22-2)17-11-7-3-5-10-6-4-8-13(18)15(10)11/h3,5,7,9,17H,4,6,8H2,1-2H3/b12-9+
InChIKeyQFDWBSNWKCPNHA-FMIVXFBMSA-N
XLogP1.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (E)-2-[(3-oxo-2,4-dihydro-1H-isoquinolin-8-yl)amino]but-2-enedioate
CID 168567484
dimethyl (E)-2-(3-fluoro-2-pyrrolidin-1-ylanilino)but-2-enedioate
CID 168567982
dimethyl (Z)-2-(2-iodoanilino)but-2-enedioate
CID 14867928
2-[4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-1,3-dioxoisoindol-2-yl]acetic acid
CID 168566260
dimethyl (E)-2-(2-methoxycarbonylanilino)but-2-enedioate
CID 168566533
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
CID 168566495
dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
CID 168569472
dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
CID 168566197
dimethyl (E)-2-[(3-oxo-2H-isoquinolin-5-yl)amino]but-2-enedioate
CID 168569854
dimethyl (E)-2-[2-[(2-oxopyrrolidin-1-yl)methyl]anilino]but-2-enedioate
CID 168568234
dimethyl (E)-2-[(2,3-dimethyl-1,4-dioxophthalazin-5-yl)amino]but-2-enedioate
CID 168567230
dimethyl (E)-2-[2-methyl-3-(methylcarbamoyl)anilino]but-2-enedioate
CID 168570363

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate (CID 168569548) is dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate is COC(=O)/C=C(/Nc1cccc2c1C(=O)CCC2)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate?
The InChIKey is QFDWBSNWKCPNHA-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H17NO5/c1-21-14(19)9-12(16(20)22-2)17-11-7-3-5-10-6-4-8-13(18)15(10)11/h3,5,7,9,17H,4,6,8H2,1-2H3/b12-9+.
What are the key properties of dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate?
dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate has a molecular weight of 303.31 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(8-oxo-6,7-dihydro-5H-naphthalen-1-yl)amino]but-2-enedioate is sourced from PubChem (CID 168569548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).