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

C20H15N3O7 — CID 8654143

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESN#CCN(C(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1
InChIInChI=1S/C20H15N3O7/c21-8-9-22(15-4-2-1-3-5-15)19(24)12-28-20(25)7-6-14-10-17-18(30-13-29-17)11-16(14)23(26)27/h1-7,10-11H,9,12-13H2/b7-6+
InChIKeyZLASHLPOQUOKFH-VOTSOKGWSA-N
MW409.35 g/mol
LogP2.44
Rot. Bonds7

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

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 8654143) has the molecular formula C20H15N3O7 and a molecular weight of 409.35 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID8654143
Molecular FormulaC20H15N3O7
Molecular Weight409.35 g/mol
Exact Mass409.09
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESN#CCN(C(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1
InChIInChI=1S/C20H15N3O7/c21-8-9-22(15-4-2-1-3-5-15)19(24)12-28-20(25)7-6-14-10-17-18(30-13-29-17)11-16(14)23(26)27/h1-7,10-11H,9,12-13H2/b7-6+
InChIKeyZLASHLPOQUOKFH-VOTSOKGWSA-N
XLogP2.44
TPSA132.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'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-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 43040450
(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7571652
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7621536
(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653212
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716519
[2-(azepan-1-yl)-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716491
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654136
(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654049
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170

Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 8654143) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is N#CCN(C(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is ZLASHLPOQUOKFH-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H15N3O7/c21-8-9-22(15-4-2-1-3-5-15)19(24)12-28-20(25)7-6-14-10-17-18(30-13-29-17)11-16(14)23(26)27/h1-7,10-11H,9,12-13H2/b7-6+.
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 409.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 8654143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).