dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate

C16H17NO8 — CID 168566495

IUPACdimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
SMILESCOC(=O)/C=C(/Nc1cccc(C(=O)OC)c1C(=O)OC)C(=O)OC
InChIInChI=1S/C16H17NO8/c1-22-12(18)8-11(15(20)24-3)17-10-7-5-6-9(14(19)23-2)13(10)16(21)25-4/h5-8,17H,1-4H3/b11-8+
InChIKeyKDUJDNGHGFWMNE-DHZHZOJOSA-N
MW351.31 g/mol
LogP0.90
Rot. Bonds6

About dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate

dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate (PubChem CID 168566495) has the molecular formula C16H17NO8 and a molecular weight of 351.31 g/mol. Its IUPAC name is dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
PubChem CID168566495
Molecular FormulaC16H17NO8
Molecular Weight351.31 g/mol
Exact Mass351.10
IUPAC Namedimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate
SMILESCOC(=O)/C=C(/Nc1cccc(C(=O)OC)c1C(=O)OC)C(=O)OC
InChIInChI=1S/C16H17NO8/c1-22-12(18)8-11(15(20)24-3)17-10-7-5-6-9(14(19)23-2)13(10)16(21)25-4/h5-8,17H,1-4H3/b11-8+
InChIKeyKDUJDNGHGFWMNE-DHZHZOJOSA-N
XLogP0.90
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate with MolForge

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Related Compounds

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dimethyl (E)-2-(2-chloro-3-fluoroanilino)but-2-enedioate
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dimethyl (E)-2-[2-[(4-methylphenyl)carbamoyl]anilino]but-2-enedioate
CID 168566195
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CID 168566839
dimethyl (E)-2-(1-benzofuran-7-ylamino)but-2-enedioate
CID 168567940
dimethyl (E)-2-[2-(piperidine-1-carbonyl)anilino]but-2-enedioate
CID 168568395
dimethyl (E)-2-(2-sulfamoylanilino)but-2-enedioate
CID 13001549
dimethyl (E)-2-[(6-hydroxynaphthalen-1-yl)amino]but-2-enedioate
CID 168566197
dimethyl (E)-2-(2-bromo-4-methoxycarbonylanilino)but-2-enedioate
CID 168570100

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate (CID 168566495) is dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate is COC(=O)/C=C(/Nc1cccc(C(=O)OC)c1C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate?
The InChIKey is KDUJDNGHGFWMNE-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H17NO8/c1-22-12(18)8-11(15(20)24-3)17-10-7-5-6-9(14(19)23-2)13(10)16(21)25-4/h5-8,17H,1-4H3/b11-8+.
What are the key properties of dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate?
dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate has a molecular weight of 351.31 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]benzene-1,2-dicarboxylate is sourced from PubChem (CID 168566495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).