2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C30H30BBrN2O4 — CID 158985419

IUPAC2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESBrc1ccccn1.CC1(C)OB(c2cccc(C=O)c2)OC1(C)C.O=Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C13H17BO3.C12H9NO.C5H4BrN/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15;14-9-10-4-3-5-11(8-10)12-6-1-2-7-13-12;6-5-3-1-2-4-7-5/h5-9H,1-4H3;1-9H;1-4H
InChIKeyJPMYJNPJBMDBOY-UHFFFAOYSA-N
MW573.30 g/mol
LogP6.20
Rot. Bonds4

About 2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 158985419) has the molecular formula C30H30BBrN2O4 and a molecular weight of 573.30 g/mol. Its IUPAC name is 2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID158985419
Molecular FormulaC30H30BBrN2O4
Molecular Weight573.30 g/mol
Exact Mass572.15
IUPAC Name2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESBrc1ccccn1.CC1(C)OB(c2cccc(C=O)c2)OC1(C)C.O=Cc1cccc(-c2ccccn2)c1
InChIInChI=1S/C13H17BO3.C12H9NO.C5H4BrN/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15;14-9-10-4-3-5-11(8-10)12-6-1-2-7-13-12;6-5-3-1-2-4-7-5/h5-9H,1-4H3;1-9H;1-4H
InChIKeyJPMYJNPJBMDBOY-UHFFFAOYSA-N
XLogP6.20
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.30
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 158985419) is 2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is Brc1ccccn1.CC1(C)OB(c2cccc(C=O)c2)OC1(C)C.O=Cc1cccc(-c2ccccn2)c1.
What is the InChIKey of 2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is JPMYJNPJBMDBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BO3.C12H9NO.C5H4BrN/c1-12(2)13(3,4)17-14(16-12)11-7-5-6-10(8-11)9-15;14-9-10-4-3-5-11(8-10)12-6-1-2-7-13-12;6-5-3-1-2-4-7-5/h5-9H,1-4H3;1-9H;1-4H.
What are the key properties of 2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 573.30 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;3-pyridin-2-ylbenzaldehyde;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 158985419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).