[2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

C19H13BrN2O5 — CID 2356807

IUPAC[2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H13BrN2O5/c20-14-2-4-15(5-3-14)22-18(23)10-25-19(24)13(9-21)7-12-1-6-16-17(8-12)27-11-26-16/h1-8H,10-11H2,(H,22,23)/b13-7-
InChIKeyKIPXXHJDAWRVMK-QPEQYQDCSA-N
MW429.23 g/mol
LogP3.27
Rot. Bonds5

About [2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate

[2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate (PubChem CID 2356807) has the molecular formula C19H13BrN2O5 and a molecular weight of 429.23 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
PubChem CID2356807
Molecular FormulaC19H13BrN2O5
Molecular Weight429.23 g/mol
Exact Mass428.00
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
SMILESN#C/C(=C/c1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C19H13BrN2O5/c20-14-2-4-15(5-3-14)22-18(23)10-25-19(24)13(9-21)7-12-1-6-16-17(8-12)27-11-26-16/h1-8H,10-11H2,(H,22,23)/b13-7-
InChIKeyKIPXXHJDAWRVMK-QPEQYQDCSA-N
XLogP3.27
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2356203
[2-(2-benzoylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2369683
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
[2-oxo-2-(3-phenylpropylamino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2340291
methyl (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 768567
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] (E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2387469
(Z)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2188278
[2-(N-ethylanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 2358254
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 7538814
ethyl (E)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 6515924
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-cyano-3-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]prop-2-enoate
CID 4964190
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990634

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate (CID 2356807) is [2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
The InChIKey is KIPXXHJDAWRVMK-QPEQYQDCSA-N. The full InChI is InChI=1S/C19H13BrN2O5/c20-14-2-4-15(5-3-14)22-18(23)10-25-19(24)13(9-21)7-12-1-6-16-17(8-12)27-11-26-16/h1-8H,10-11H2,(H,22,23)/b13-7-.
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate?
[2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate has a molecular weight of 429.23 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] (Z)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 2356807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).