(E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile

C16H20BNO3 — CID 171364112

IUPAC(E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile
SMILESCOc1cccc(/C(=C/C#N)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)14(9-10-18)12-7-6-8-13(11-12)19-5/h6-9,11H,1-5H3/b14-9-
InChIKeyVMHXNDJBZZMLOC-ZROIWOOFSA-N
MW285.15 g/mol
LogP3.23
Rot. Bonds3

About (E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile

(E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile (PubChem CID 171364112) has the molecular formula C16H20BNO3 and a molecular weight of 285.15 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile
PubChem CID171364112
Molecular FormulaC16H20BNO3
Molecular Weight285.15 g/mol
Exact Mass285.15
IUPAC Name(E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile
SMILESCOc1cccc(/C(=C/C#N)B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)14(9-10-18)12-7-6-8-13(11-12)19-5/h6-9,11H,1-5H3/b14-9-
InChIKeyVMHXNDJBZZMLOC-ZROIWOOFSA-N
XLogP3.23
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile
CID 166610787
3-(3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-ene-1-thiol
CID 170802700
4,4,5,5-tetramethyl-2-[(Z)-1-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 15748693
(Z)-2-(3-methoxyphenyl)but-2-enenitrile
CID 10035075
1-(3-methoxyphenyl)-N-[1-(3-methoxyphenyl)ethylideneamino]ethanimine
CID 791623
3-(3-ethoxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-enenitrile
CID 70680959
1-methoxy-3-[1-methoxy-2,2-bis(1-methylcyclopropyl)ethenyl]benzene
CID 15880818
(Z)-2,3-bis(3-methoxyphenyl)prop-2-enenitrile
CID 10945343
5-methoxy-2-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170814333
3-(2-amino-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801546
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyaniline
CID 170806433
1-(3-methoxyphenyl)ethylideneazanium
CID 135086476

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile (CID 171364112) is (E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile is COc1cccc(/C(=C/C#N)B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile?
The InChIKey is VMHXNDJBZZMLOC-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H20BNO3/c1-15(2)16(3,4)21-17(20-15)14(9-10-18)12-7-6-8-13(11-12)19-5/h6-9,11H,1-5H3/b14-9-.
What are the key properties of (E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile?
(E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile has a molecular weight of 285.15 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enenitrile is sourced from PubChem (CID 171364112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).