5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile

C17H22BNO4 — CID 170801872

IUPAC5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)cc1C#N
InChIInChI=1S/C17H22BNO4/c1-16(2)17(3,4)23-18(22-16)14(11-20)9-12-6-7-15(21-5)13(8-12)10-19/h6-9,20H,11H2,1-5H3
InChIKeyNTFAUGKHZAKWDE-UHFFFAOYSA-N
MW315.18 g/mol
LogP2.57
Rot. Bonds4

About 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile

5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile (PubChem CID 170801872) has the molecular formula C17H22BNO4 and a molecular weight of 315.18 g/mol. Its IUPAC name is 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
PubChem CID170801872
Molecular FormulaC17H22BNO4
Molecular Weight315.18 g/mol
Exact Mass315.16
IUPAC Name5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)cc1C#N
InChIInChI=1S/C17H22BNO4/c1-16(2)17(3,4)23-18(22-16)14(11-20)9-12-6-7-15(21-5)13(8-12)10-19/h6-9,20H,11H2,1-5H3
InChIKeyNTFAUGKHZAKWDE-UHFFFAOYSA-N
XLogP2.57
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.18
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170806759
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801540
3-(4-fluoro-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801336
3-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802191
tert-butyl N-[3-(4-cyano-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810022
5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile
CID 79329259
3-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802202
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile
CID 170802046
2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814506
3-(4-bromo-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802351
3-(9,9-dimethylfluoren-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802322

Frequently Asked Questions

What is the IUPAC name of 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile (CID 170801872) is 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile is COc1ccc(C=C(CO)B2OC(C)(C)C(C)(C)O2)cc1C#N.
What is the InChIKey of 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile?
The InChIKey is NTFAUGKHZAKWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO4/c1-16(2)17(3,4)23-18(22-16)14(11-20)9-12-6-7-15(21-5)13(8-12)10-19/h6-9,20H,11H2,1-5H3.
What are the key properties of 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile?
5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile has a molecular weight of 315.18 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile is sourced from PubChem (CID 170801872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).