ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate

C14H16N2O4 — CID 58770599

IUPACethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\Nc1ccc(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C14H16N2O4/c1-5-20-14(17)11(15-2)9-16-10-6-7-12(18-3)13(8-10)19-4/h6-9,16H,5H2,1,3-4H3/b11-9-
InChIKeyROKONQGZRQTVHW-LUAWRHEFSA-N
MW276.29 g/mol
LogP2.44
Rot. Bonds6

About ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate

ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate (PubChem CID 58770599) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate
PubChem CID58770599
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate
SMILES[C-]#[N+]/C(=C\Nc1ccc(OC)c(OC)c1)C(=O)OCC
InChIInChI=1S/C14H16N2O4/c1-5-20-14(17)11(15-2)9-16-10-6-7-12(18-3)13(8-10)19-4/h6-9,16H,5H2,1,3-4H3/b11-9-
InChIKeyROKONQGZRQTVHW-LUAWRHEFSA-N
XLogP2.44
TPSA61.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
1-O-ethyl 4-O-methyl (E)-2-(3,4-dimethoxyanilino)but-2-enedioate
CID 134869272
diethyl 2-[(4-fluoro-3-methoxyanilino)methylidene]propanedioate;molecular hydrogen
CID 159284802
ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
ethyl 4-[[(Z)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-enoyl]amino]benzoate
CID 108823878
ethyl (E)-3-(3,4-dimethoxyanilino)but-2-enoate
CID 14383551
acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate
CID 141172873
ethyl (Z)-2-isocyanobut-2-enoate
CID 23399253
diethyl 2-[[4-[(3-ethoxy-2-ethoxycarbonyl-3-oxoprop-1-enyl)amino]anilino]methylidene]propanedioate
CID 2839461
N,N'-bis(3,4-dimethoxyphenyl)propanediamide
CID 21232287
ethyl 4-[[3-(3,4-dimethoxyanilino)-3-oxopropanoyl]amino]benzoate
CID 108956010

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate?
The IUPAC name of ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate (CID 58770599) is ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate is [C-]#[N+]/C(=C\Nc1ccc(OC)c(OC)c1)C(=O)OCC.
What is the InChIKey of ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate?
The InChIKey is ROKONQGZRQTVHW-LUAWRHEFSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-5-20-14(17)11(15-2)9-16-10-6-7-12(18-3)13(8-10)19-4/h6-9,16H,5H2,1,3-4H3/b11-9-.
What are the key properties of ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate?
ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate has a molecular weight of 276.29 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(3,4-dimethoxyanilino)-2-isocyanoprop-2-enoate is sourced from PubChem (CID 58770599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).