4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde

C34H32BBrN4O6 — CID 158502662

IUPAC4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde
SMILESCC1(C)OB(c2cncc(C=O)c2)OC1(C)C.COc1cc(C#N)ccc1-c1cncc(C=O)c1.COc1cc(C#N)ccc1Br
InChIInChI=1S/C14H10N2O2.C12H16BNO3.C8H6BrNO/c1-18-14-5-10(6-15)2-3-13(14)12-4-11(9-17)7-16-8-12;1-11(2)12(3,4)17-13(16-11)10-5-9(8-15)6-14-7-10;1-11-8-4-6(5-10)2-3-7(8)9/h2-5,7-9H,1H3;5-8H,1-4H3;2-4H,1H3
InChIKeyHKBWBNNTNRTWIR-UHFFFAOYSA-N
MW683.37 g/mol
LogP5.96
Rot. Bonds6

About 4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde

4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde (PubChem CID 158502662) has the molecular formula C34H32BBrN4O6 and a molecular weight of 683.37 g/mol. Its IUPAC name is 4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde.

Molecular Properties

Compound Name4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde
PubChem CID158502662
Molecular FormulaC34H32BBrN4O6
Molecular Weight683.37 g/mol
Exact Mass682.16
IUPAC Name4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde
SMILESCC1(C)OB(c2cncc(C=O)c2)OC1(C)C.COc1cc(C#N)ccc1-c1cncc(C=O)c1.COc1cc(C#N)ccc1Br
InChIInChI=1S/C14H10N2O2.C12H16BNO3.C8H6BrNO/c1-18-14-5-10(6-15)2-3-13(14)12-4-11(9-17)7-16-8-12;1-11(2)12(3,4)17-13(16-11)10-5-9(8-15)6-14-7-10;1-11-8-4-6(5-10)2-3-7(8)9/h2-5,7-9H,1H3;5-8H,1-4H3;2-4H,1H3
InChIKeyHKBWBNNTNRTWIR-UHFFFAOYSA-N
XLogP5.96
TPSA144.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.37
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde?
The IUPAC name of 4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde (CID 158502662) is 4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde.
What is the SMILES notation for 4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde?
The canonical SMILES for 4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde is CC1(C)OB(c2cncc(C=O)c2)OC1(C)C.COc1cc(C#N)ccc1-c1cncc(C=O)c1.COc1cc(C#N)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde?
The InChIKey is HKBWBNNTNRTWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2.C12H16BNO3.C8H6BrNO/c1-18-14-5-10(6-15)2-3-13(14)12-4-11(9-17)7-16-8-12;1-11(2)12(3,4)17-13(16-11)10-5-9(8-15)6-14-7-10;1-11-8-4-6(5-10)2-3-7(8)9/h2-5,7-9H,1H3;5-8H,1-4H3;2-4H,1H3.
What are the key properties of 4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde?
4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde has a molecular weight of 683.37 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxybenzonitrile;4-(5-formyl-3-pyridinyl)-3-methoxybenzonitrile;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carbaldehyde is sourced from PubChem (CID 158502662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).