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

C17H23BN2O3 — CID 170806759

IUPAC5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cc1C#N
InChIInChI=1S/C17H23BN2O3/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/h6-9H,11,20H2,1-5H3
InChIKeySPNGAKVEJHXDGR-UHFFFAOYSA-N
MW314.19 g/mol
LogP2.54
Rot. Bonds4

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

5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile (PubChem CID 170806759) has the molecular formula C17H23BN2O3 and a molecular weight of 314.19 g/mol. Its IUPAC name is 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
PubChem CID170806759
Molecular FormulaC17H23BN2O3
Molecular Weight314.19 g/mol
Exact Mass314.18
IUPAC Name5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cc1C#N
InChIInChI=1S/C17H23BN2O3/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/h6-9H,11,20H2,1-5H3
InChIKeySPNGAKVEJHXDGR-UHFFFAOYSA-N
XLogP2.54
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 52.54
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-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170801872
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzaldehyde
CID 170806599
5-(3-amino-2-methylprop-1-enyl)-2-methoxybenzonitrile
CID 79329259
methyl 4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzoate
CID 170807103
4-amino-2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170806307
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-6-methoxybenzonitrile
CID 170806767
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-chloropyridine-3-carbonitrile
CID 170806290
3-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-methoxyphenol
CID 170806189
3-(2,5-dimethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806610
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
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
CID 170806373
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4,5-dimethoxybenzaldehyde
CID 170807093

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile (CID 170806759) is 5-[3-amino-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-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile is COc1ccc(C=C(CN)B2OC(C)(C)C(C)(C)O2)cc1C#N.
What is the InChIKey of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile?
The InChIKey is SPNGAKVEJHXDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O3/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/h6-9H,11,20H2,1-5H3.
What are the key properties of 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile?
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile has a molecular weight of 314.19 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile is sourced from PubChem (CID 170806759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).