[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

C19H16N2O8 — CID 7716519

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOc1ccccc1NC(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H16N2O8/c1-26-15-5-3-2-4-13(15)20-18(22)10-27-19(23)7-6-12-8-16-17(29-11-28-16)9-14(12)21(24)25/h2-9H,10-11H2,1H3,(H,20,22)/b7-6+
InChIKeyNPUSSFINVVKEQD-VOTSOKGWSA-N
MW400.34 g/mol
LogP2.53
Rot. Bonds7

About [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate

[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 7716519) has the molecular formula C19H16N2O8 and a molecular weight of 400.34 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID7716519
Molecular FormulaC19H16N2O8
Molecular Weight400.34 g/mol
Exact Mass400.09
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCOc1ccccc1NC(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C19H16N2O8/c1-26-15-5-3-2-4-13(15)20-18(22)10-27-19(23)7-6-12-8-16-17(29-11-28-16)9-14(12)21(24)25/h2-9H,10-11H2,1H3,(H,20,22)/b7-6+
InChIKeyNPUSSFINVVKEQD-VOTSOKGWSA-N
XLogP2.53
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 17469326
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541655
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660928
[2-(2-methoxyanilino)-2-oxoethyl] 3-naphthalen-1-ylprop-2-enoate
CID 5057672
[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654503
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653765
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485685
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641246
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541651

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 7716519) is [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is COc1ccccc1NC(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is NPUSSFINVVKEQD-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H16N2O8/c1-26-15-5-3-2-4-13(15)20-18(22)10-27-19(23)7-6-12-8-16-17(29-11-28-16)9-14(12)21(24)25/h2-9H,10-11H2,1H3,(H,20,22)/b7-6+.
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 400.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 7716519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).