3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride

C18H21Br2ClO2S — CID 158881419

IUPAC3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride
SMILESBrc1cccs1.CCCCCCC(=O)Cl.O=Cc1cccc(Br)c1
InChIInChI=1S/C7H5BrO.C7H13ClO.C4H3BrS/c8-7-3-1-2-6(4-7)5-9;1-2-3-4-5-6-7(8)9;5-4-2-1-3-6-4/h1-5H;2-6H2,1H3;1-3H
InChIKeyJDBKQMWFSRPIMS-UHFFFAOYSA-N
MW496.69 g/mol
LogP7.49
Rot. Bonds6

About 3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride

3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride (PubChem CID 158881419) has the molecular formula C18H21Br2ClO2S and a molecular weight of 496.69 g/mol. Its IUPAC name is 3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride.

Molecular Properties

Compound Name3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride
PubChem CID158881419
Molecular FormulaC18H21Br2ClO2S
Molecular Weight496.69 g/mol
Exact Mass493.93
IUPAC Name3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride
SMILESBrc1cccs1.CCCCCCC(=O)Cl.O=Cc1cccc(Br)c1
InChIInChI=1S/C7H5BrO.C7H13ClO.C4H3BrS/c8-7-3-1-2-6(4-7)5-9;1-2-3-4-5-6-7(8)9;5-4-2-1-3-6-4/h1-5H;2-6H2,1H3;1-3H
InChIKeyJDBKQMWFSRPIMS-UHFFFAOYSA-N
XLogP7.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride?
The IUPAC name of 3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride (CID 158881419) is 3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride.
What is the SMILES notation for 3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride?
The canonical SMILES for 3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride is Brc1cccs1.CCCCCCC(=O)Cl.O=Cc1cccc(Br)c1.
What is the InChIKey of 3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride?
The InChIKey is JDBKQMWFSRPIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrO.C7H13ClO.C4H3BrS/c8-7-3-1-2-6(4-7)5-9;1-2-3-4-5-6-7(8)9;5-4-2-1-3-6-4/h1-5H;2-6H2,1H3;1-3H.
What are the key properties of 3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride?
3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride has a molecular weight of 496.69 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromobenzaldehyde;2-bromothiophene;heptanoyl chloride is sourced from PubChem (CID 158881419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).