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

C18H23BN2O3 — CID 170806934

IUPAC3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile
SMILESCC1(C)OB(C(=Cc2ccccc2C(=O)CC#N)CN)OC1(C)C
InChIInChI=1S/C18H23BN2O3/c1-17(2)18(3,4)24-19(23-17)14(12-21)11-13-7-5-6-8-15(13)16(22)9-10-20/h5-8,11H,9,12,21H2,1-4H3
InChIKeySRMXBFVOMWGJER-UHFFFAOYSA-N
MW326.21 g/mol
LogP2.76
Rot. Bonds5

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

3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile (PubChem CID 170806934) has the molecular formula C18H23BN2O3 and a molecular weight of 326.21 g/mol. Its IUPAC name is 3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile
PubChem CID170806934
Molecular FormulaC18H23BN2O3
Molecular Weight326.21 g/mol
Exact Mass326.18
IUPAC Name3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile
SMILESCC1(C)OB(C(=Cc2ccccc2C(=O)CC#N)CN)OC1(C)C
InChIInChI=1S/C18H23BN2O3/c1-17(2)18(3,4)24-19(23-17)14(12-21)11-13-7-5-6-8-15(13)16(22)9-10-20/h5-8,11H,9,12,21H2,1-4H3
InChIKeySRMXBFVOMWGJER-UHFFFAOYSA-N
XLogP2.76
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805757
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-N,N-dimethylaniline
CID 170806366
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]terephthalic acid
CID 170807058
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
3-(2-methyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170805818
methyl 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170801741
3-[2-(dimethoxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170806824
2-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]acetonitrile
CID 170806373
1-[4-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-2-chloroethanone
CID 170806634
1-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-4-fluorophenyl]ethanone
CID 170806644
2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methylbenzoic acid
CID 170806603

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile (CID 170806934) is 3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile is CC1(C)OB(C(=Cc2ccccc2C(=O)CC#N)CN)OC1(C)C.
What is the InChIKey of 3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile?
The InChIKey is SRMXBFVOMWGJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O3/c1-17(2)18(3,4)24-19(23-17)14(12-21)11-13-7-5-6-8-15(13)16(22)9-10-20/h5-8,11H,9,12,21H2,1-4H3.
What are the key properties of 3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile?
3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile has a molecular weight of 326.21 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 170806934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).