ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate

C15H13NO4 — CID 15186677

IUPACethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C=C/NC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13NO4/c1-2-20-14(18)7-8-16-12-9-13(17)10-5-3-4-6-11(10)15(12)19/h3-9,16H,2H2,1H3/b8-7+
InChIKeyGLRQRAUALLCADM-BQYQJAHWSA-N
MW271.27 g/mol
LogP1.62
Rot. Bonds4

About ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate

ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate (PubChem CID 15186677) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate
PubChem CID15186677
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Nameethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C=C/NC1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C15H13NO4/c1-2-20-14(18)7-8-16-12-9-13(17)10-5-3-4-6-11(10)15(12)19/h3-9,16H,2H2,1H3/b8-7+
InChIKeyGLRQRAUALLCADM-BQYQJAHWSA-N
XLogP1.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1,4-dioxonaphthalen-2-yl)prop-2-enoate
CID 71425400
anthracene-9,10-dione;ethyl prop-2-enoate
CID 70637632
ethyl 2-(1,4-dioxonaphthalen-2-yl)oxypropanoate
CID 170944084
2-methylnaphthalene-1,4-dione;methyl propanoate
CID 68918389
methyl (2S)-2-[(1,4-dioxonaphthalen-2-yl)amino]propanoate
CID 134132093
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
ethyl (E)-4-[(9,10-dioxoanthracen-1-yl)amino]but-2-enoate
CID 67954355
(E)-3-[2-[2-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]phenyl]prop-2-enoic acid
CID 22301101
ethyl (E)-4-(1,3-dioxoisoindol-2-yl)pent-2-enoate
CID 131730024
ethyl (Z)-3-(2-methyl-3-nitroanilino)prop-2-enoate
CID 10682105
diethyl (2E,6E,10E)-4,9-bis[(E)-3-ethoxy-3-oxoprop-1-enyl]-5,8-diphenyldodeca-2,4,6,8,10-pentaenedioate
CID 138972057

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate (CID 15186677) is ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate is CCOC(=O)/C=C/NC1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate?
The InChIKey is GLRQRAUALLCADM-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H13NO4/c1-2-20-14(18)7-8-16-12-9-13(17)10-5-3-4-6-11(10)15(12)19/h3-9,16H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate?
ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate has a molecular weight of 271.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(1,4-dioxonaphthalen-2-yl)amino]prop-2-enoate is sourced from PubChem (CID 15186677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).