cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate

C24H31BBr2N2O5 — CID 161270290

IUPACcyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate
SMILESBrC/C=C/CBr.C=CC1CC1(B(O)C#N)C(=O)OCC.CCOC(=O)C/N=C/c1ccccc1
InChIInChI=1S/C11H13NO2.C9H12BNO3.C4H6Br2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10;1-3-7-5-9(7,10(13)6-11)8(12)14-4-2;5-3-1-2-4-6/h3-8H,2,9H2,1H3;3,7,13H,1,4-5H2,2H3;1-2H,3-4H2/b12-8+;;2-1+
InChIKeyVDSKLBFEOGFQMM-SBLLVXLRSA-N
MW598.14 g/mol
LogP4.54
Rot. Bonds10

About cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate

cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate (PubChem CID 161270290) has the molecular formula C24H31BBr2N2O5 and a molecular weight of 598.14 g/mol. Its IUPAC name is cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate.

Molecular Properties

Compound Namecyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate
PubChem CID161270290
Molecular FormulaC24H31BBr2N2O5
Molecular Weight598.14 g/mol
Exact Mass596.07
IUPAC Namecyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate
SMILESBrC/C=C/CBr.C=CC1CC1(B(O)C#N)C(=O)OCC.CCOC(=O)C/N=C/c1ccccc1
InChIInChI=1S/C11H13NO2.C9H12BNO3.C4H6Br2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10;1-3-7-5-9(7,10(13)6-11)8(12)14-4-2;5-3-1-2-4-6/h3-8H,2,9H2,1H3;3,7,13H,1,4-5H2,2H3;1-2H,3-4H2/b12-8+;;2-1+
InChIKeyVDSKLBFEOGFQMM-SBLLVXLRSA-N
XLogP4.54
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.14
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
CID 162040569
(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
CID 161195875
ethyl 2-[(4-hydroxyphenyl)methylideneamino]acetate
CID 135509911
methyl 2-(benzylideneamino)acetate
CID 132550307
ethyl 2-[(4-bromophenyl)methylideneamino]acetate
CID 10492236
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220
prop-1-en-2-yl 2-(benzylideneamino)acetate
CID 89150054
ethyl 2-[(2-methylphenyl)methylideneamino]acetate
CID 15468535
2-methylbenzenesulfonic acid;trans-ethyl (1R,2S)-1-amino-2-ethenylcyclopropane-1-carboxylate
CID 87224665
2,2,2-trifluoroethyl 2-(benzylideneamino)acetate
CID 102600153
phosphanyl 2-(benzylideneamino)acetate
CID 88978605
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037

Frequently Asked Questions

What is the IUPAC name of cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate?
The IUPAC name of cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate (CID 161270290) is cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate.
What is the SMILES notation for cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate?
The canonical SMILES for cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate is BrC/C=C/CBr.C=CC1CC1(B(O)C#N)C(=O)OCC.CCOC(=O)C/N=C/c1ccccc1.
What is the InChIKey of cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate?
The InChIKey is VDSKLBFEOGFQMM-SBLLVXLRSA-N. The full InChI is InChI=1S/C11H13NO2.C9H12BNO3.C4H6Br2/c1-2-14-11(13)9-12-8-10-6-4-3-5-7-10;1-3-7-5-9(7,10(13)6-11)8(12)14-4-2;5-3-1-2-4-6/h3-8H,2,9H2,1H3;3,7,13H,1,4-5H2,2H3;1-2H,3-4H2/b12-8+;;2-1+.
What are the key properties of cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate?
cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate has a molecular weight of 598.14 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate is sourced from PubChem (CID 161270290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).