2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid

C26H22BClN4O2 — CID 159312064

IUPAC2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid
SMILESOB(O)c1ccccc1.[C-]#[N+]Cc1ccc(-c2ccccc2)nc1.[C-]#[N+]Cc1ccc(Cl)nc1
InChIInChI=1S/C13H10N2.C7H5ClN2.C6H7BO2/c1-14-9-11-7-8-13(15-10-11)12-5-3-2-4-6-12;1-9-4-6-2-3-7(8)10-5-6;8-7(9)6-4-2-1-3-5-6/h2-8,10H,9H2;2-3,5H,4H2;1-5,8-9H
InChIKeyLCRCVMVNNXDARV-UHFFFAOYSA-N
MW468.75 g/mol
LogP4.69
Rot. Bonds4

About 2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid

2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid (PubChem CID 159312064) has the molecular formula C26H22BClN4O2 and a molecular weight of 468.75 g/mol. Its IUPAC name is 2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid.

Molecular Properties

Compound Name2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid
PubChem CID159312064
Molecular FormulaC26H22BClN4O2
Molecular Weight468.75 g/mol
Exact Mass468.15
IUPAC Name2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid
SMILESOB(O)c1ccccc1.[C-]#[N+]Cc1ccc(-c2ccccc2)nc1.[C-]#[N+]Cc1ccc(Cl)nc1
InChIInChI=1S/C13H10N2.C7H5ClN2.C6H7BO2/c1-14-9-11-7-8-13(15-10-11)12-5-3-2-4-6-12;1-9-4-6-2-3-7(8)10-5-6;8-7(9)6-4-2-1-3-5-6/h2-8,10H,9H2;2-3,5H,4H2;1-5,8-9H
InChIKeyLCRCVMVNNXDARV-UHFFFAOYSA-N
XLogP4.69
TPSA74.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.75
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Rupatadine
CID 133017
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
13-Chloro-2-[1-[(2-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 9979272
8-chloro-11-(1-(pyridin-3-ylmethyl)piperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine
CID 10069660
13-Chloro-2-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10070478
13-Chloro-2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10320810
13-Chloro-2-[1-(pyridin-4-ylmethyl)piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 10408773
13-Chloro-2-[1-[(4-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
CID 11742610
(Z)-1-(4-chlorophenyl)-N-methoxy-3-(4-pyridin-2-ylpiperidin-1-yl)propan-1-imine
CID 11849268
(E)-1-(4-chlorophenyl)-N-methoxy-3-(4-pyridin-2-ylpiperidin-1-yl)propan-1-imine
CID 11849816
2-(2-Chlorophenyl)-3-(2,2-dipyridin-3-ylethyl)pyridine
CID 66829616

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid?
The IUPAC name of 2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid (CID 159312064) is 2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid.
What is the SMILES notation for 2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid?
The canonical SMILES for 2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid is OB(O)c1ccccc1.[C-]#[N+]Cc1ccc(-c2ccccc2)nc1.[C-]#[N+]Cc1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid?
The InChIKey is LCRCVMVNNXDARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2.C7H5ClN2.C6H7BO2/c1-14-9-11-7-8-13(15-10-11)12-5-3-2-4-6-12;1-9-4-6-2-3-7(8)10-5-6;8-7(9)6-4-2-1-3-5-6/h2-8,10H,9H2;2-3,5H,4H2;1-5,8-9H.
What are the key properties of 2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid?
2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid has a molecular weight of 468.75 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(isocyanomethyl)pyridine;5-(isocyanomethyl)-2-phenylpyridine;phenylboronic acid is sourced from PubChem (CID 159312064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).