4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine

C17H18BNO2 — CID 101050752

IUPAC4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine
SMILESc1ccc2c(c1)OB(C1CCCC(c3ccncc3)C1)O2
InChIInChI=1S/C17H18BNO2/c1-2-7-17-16(6-1)20-18(21-17)15-5-3-4-14(12-15)13-8-10-19-11-9-13/h1-2,6-11,14-15H,3-5,12H2
InChIKeyOBKUPTXNUYZENM-UHFFFAOYSA-N
MW279.15 g/mol
LogP4.07
Rot. Bonds2

About 4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine

4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine (PubChem CID 101050752) has the molecular formula C17H18BNO2 and a molecular weight of 279.15 g/mol. Its IUPAC name is 4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine.

Molecular Properties

Compound Name4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine
PubChem CID101050752
Molecular FormulaC17H18BNO2
Molecular Weight279.15 g/mol
Exact Mass279.14
IUPAC Name4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine
SMILESc1ccc2c(c1)OB(C1CCCC(c3ccncc3)C1)O2
InChIInChI=1S/C17H18BNO2/c1-2-7-17-16(6-1)20-18(21-17)15-5-3-4-14(12-15)13-8-10-19-11-9-13/h1-2,6-11,14-15H,3-5,12H2
InChIKeyOBKUPTXNUYZENM-UHFFFAOYSA-N
XLogP4.07
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-Hydroxyphenyl)-4-pyridinyl]phenol
CID 137125251
4-[1-(4-Hydroxyphenyl)-2-pyridin-4-ylprop-1-enyl]phenol
CID 135432877
4-[1-(4-Hydroxyphenyl)-2-pyridin-4-ylbut-1-enyl]phenol
CID 135516772
4-[1-(4-Hydroxyphenyl)-2-pyridin-4-ylethenyl]phenol
CID 136076480
trimethyl-[(R)-(2,3,4,5,6-pentafluorophenyl)-(8-pyridin-1-ium-1-yl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)methyl]silane
CID 139159122
4-[2,4-Bis(2,3,4,5,6-pentafluorophenyl)-3-[1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium-4-yl]cyclobutyl]-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
CID 154622786
4-(4,4'-Dihydroxydiphenylmethyl)pyridine
CID 23275622
(Z)-N-phenoxy-1-phenyl-1-pyridin-4-ylmethanimine
CID 16748979
2-methoxy-3-[(1R)-1-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]pyridine
CID 102191490
(Z)-N-phenoxy-1-phenyl-1-pyridin-3-ylmethanimine
CID 134940290
1-(8,10,23-Trioxa-9-boranuidapentacyclo[7.7.7.02,7.011,16.017,22]tricosa-2,4,6,11,13,15,17,19,21-nonaen-9-yl)pyridin-1-ium
CID 139043703
4-methylpyridinium bis(pyrocatecholato-O,O')borate
CID 139056315

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine?
The IUPAC name of 4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine (CID 101050752) is 4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine.
What is the SMILES notation for 4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine?
The canonical SMILES for 4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine is c1ccc2c(c1)OB(C1CCCC(c3ccncc3)C1)O2.
What is the InChIKey of 4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine?
The InChIKey is OBKUPTXNUYZENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BNO2/c1-2-7-17-16(6-1)20-18(21-17)15-5-3-4-14(12-15)13-8-10-19-11-9-13/h1-2,6-11,14-15H,3-5,12H2.
What are the key properties of 4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine?
4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine has a molecular weight of 279.15 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3,2-benzodioxaborol-2-yl)cyclohexyl]pyridine is sourced from PubChem (CID 101050752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).