2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine

C13H18BClN2O2 — CID 74788972

IUPAC2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
SMILESCC1(C)OB(/C=C/c2c(N)ccnc2Cl)OC1(C)C
InChIInChI=1S/C13H18BClN2O2/c1-12(2)13(3,4)19-14(18-12)7-5-9-10(16)6-8-17-11(9)15/h5-8H,1-4H3,(H2,16,17)/b7-5+
InChIKeyJOLSFKVMERODEU-FNORWQNLSA-N
MW280.56 g/mol
LogP2.96
Rot. Bonds2

About 2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine

2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine (PubChem CID 74788972) has the molecular formula C13H18BClN2O2 and a molecular weight of 280.56 g/mol. Its IUPAC name is 2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine.

Molecular Properties

Compound Name2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
PubChem CID74788972
Molecular FormulaC13H18BClN2O2
Molecular Weight280.56 g/mol
Exact Mass280.11
IUPAC Name2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine
SMILESCC1(C)OB(/C=C/c2c(N)ccnc2Cl)OC1(C)C
InChIInChI=1S/C13H18BClN2O2/c1-12(2)13(3,4)19-14(18-12)7-5-9-10(16)6-8-17-11(9)15/h5-8H,1-4H3,(H2,16,17)/b7-5+
InChIKeyJOLSFKVMERODEU-FNORWQNLSA-N
XLogP2.96
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine?
The IUPAC name of 2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine (CID 74788972) is 2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine.
What is the SMILES notation for 2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine?
The canonical SMILES for 2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine is CC1(C)OB(/C=C/c2c(N)ccnc2Cl)OC1(C)C.
What is the InChIKey of 2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine?
The InChIKey is JOLSFKVMERODEU-FNORWQNLSA-N. The full InChI is InChI=1S/C13H18BClN2O2/c1-12(2)13(3,4)19-14(18-12)7-5-9-10(16)6-8-17-11(9)15/h5-8H,1-4H3,(H2,16,17)/b7-5+.
What are the key properties of 2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine?
2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine has a molecular weight of 280.56 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-4-amine is sourced from PubChem (CID 74788972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).