4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid

C20H22BBrO4 — CID 160651419

IUPAC4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid
SMILESO=Cc1ccc(Br)cc1.O=Cc1ccc(C2CC2)cc1.OB(O)C1CC1
InChIInChI=1S/C10H10O.C7H5BrO.C3H7BO2/c11-7-8-1-3-9(4-2-8)10-5-6-10;8-7-3-1-6(5-9)2-4-7;5-4(6)3-1-2-3/h1-4,7,10H,5-6H2;1-5H;3,5-6H,1-2H2
InChIKeyRKLWQKQMNSEYAY-UHFFFAOYSA-N
MW417.11 g/mol
LogP4.26
Rot. Bonds4

About 4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid

4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid (PubChem CID 160651419) has the molecular formula C20H22BBrO4 and a molecular weight of 417.11 g/mol. Its IUPAC name is 4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid.

Molecular Properties

Compound Name4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid
PubChem CID160651419
Molecular FormulaC20H22BBrO4
Molecular Weight417.11 g/mol
Exact Mass416.08
IUPAC Name4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid
SMILESO=Cc1ccc(Br)cc1.O=Cc1ccc(C2CC2)cc1.OB(O)C1CC1
InChIInChI=1S/C10H10O.C7H5BrO.C3H7BO2/c11-7-8-1-3-9(4-2-8)10-5-6-10;8-7-3-1-6(5-9)2-4-7;5-4(6)3-1-2-3/h1-4,7,10H,5-6H2;1-5H;3,5-6H,1-2H2
InChIKeyRKLWQKQMNSEYAY-UHFFFAOYSA-N
XLogP4.26
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.11
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid?
The IUPAC name of 4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid (CID 160651419) is 4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid.
What is the SMILES notation for 4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid?
The canonical SMILES for 4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid is O=Cc1ccc(Br)cc1.O=Cc1ccc(C2CC2)cc1.OB(O)C1CC1.
What is the InChIKey of 4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid?
The InChIKey is RKLWQKQMNSEYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O.C7H5BrO.C3H7BO2/c11-7-8-1-3-9(4-2-8)10-5-6-10;8-7-3-1-6(5-9)2-4-7;5-4(6)3-1-2-3/h1-4,7,10H,5-6H2;1-5H;3,5-6H,1-2H2.
What are the key properties of 4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid?
4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid has a molecular weight of 417.11 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid is sourced from PubChem (CID 160651419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).