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

C21H16FN3O7 — CID 43040450

IUPAC[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1F
InChIInChI=1S/C21H16FN3O7/c22-15-4-1-2-5-16(15)24(9-3-8-23)20(26)12-30-21(27)7-6-14-10-18-19(32-13-31-18)11-17(14)25(28)29/h1-2,4-7,10-11H,3,9,12-13H2/b7-6+
InChIKeyGLCUNOMXGGVFNU-VOTSOKGWSA-N
MW441.37 g/mol
LogP2.97
Rot. Bonds8

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

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 43040450) has the molecular formula C21H16FN3O7 and a molecular weight of 441.37 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID43040450
Molecular FormulaC21H16FN3O7
Molecular Weight441.37 g/mol
Exact Mass441.10
IUPAC Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
SMILESN#CCCN(C(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1F
InChIInChI=1S/C21H16FN3O7/c22-15-4-1-2-5-16(15)24(9-3-8-23)20(26)12-30-21(27)7-6-14-10-18-19(32-13-31-18)11-17(14)25(28)29/h1-2,4-7,10-11H,3,9,12-13H2/b7-6+
InChIKeyGLCUNOMXGGVFNU-VOTSOKGWSA-N
XLogP2.97
TPSA132.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 52.97
H-Bond Donors ≤ 50
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-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654143
(2-cyanophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7571652
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-[4-(cyanomethoxy)phenyl]prop-2-enoate
CID 30547730
(3-fluorophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654049
(4-nitrophenyl)methyl (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8653212
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 3-methylbenzoate
CID 35699920
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(4-nitrophenyl)prop-2-enoate
CID 3583389
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
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716562
[2-oxo-2-(propylamino)ethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 7716570

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate (CID 43040450) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is N#CCCN(C(=O)COC(=O)/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1F.
What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is GLCUNOMXGGVFNU-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H16FN3O7/c22-15-4-1-2-5-16(15)24(9-3-8-23)20(26)12-30-21(27)7-6-14-10-18-19(32-13-31-18)11-17(14)25(28)29/h1-2,4-7,10-11H,3,9,12-13H2/b7-6+.
What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate?
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 441.37 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 43040450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).