bromobenzene;prop-2-enal

C9H9BrO — CID 157341458

IUPACbromobenzene;prop-2-enal
SMILESBrc1ccccc1.C=CC=O
InChIInChI=1S/C6H5Br.C3H4O/c7-6-4-2-1-3-5-6;1-2-3-4/h1-5H;2-3H,1H2
InChIKeyBGLGMWGFANJQSJ-UHFFFAOYSA-N
MW213.07 g/mol
LogP2.82
Rot. Bonds1

About bromobenzene;prop-2-enal

bromobenzene;prop-2-enal (PubChem CID 157341458) has the molecular formula C9H9BrO and a molecular weight of 213.07 g/mol. Its IUPAC name is bromobenzene;prop-2-enal.

Molecular Properties

Compound Namebromobenzene;prop-2-enal
PubChem CID157341458
Molecular FormulaC9H9BrO
Molecular Weight213.07 g/mol
Exact Mass211.98
IUPAC Namebromobenzene;prop-2-enal
SMILESBrc1ccccc1.C=CC=O
InChIInChI=1S/C6H5Br.C3H4O/c7-6-4-2-1-3-5-6;1-2-3-4/h1-5H;2-3H,1H2
InChIKeyBGLGMWGFANJQSJ-UHFFFAOYSA-N
XLogP2.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bromobenzene;prop-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bromobenzene;prop-2-enal?
The IUPAC name of bromobenzene;prop-2-enal (CID 157341458) is bromobenzene;prop-2-enal.
What is the SMILES notation for bromobenzene;prop-2-enal?
The canonical SMILES for bromobenzene;prop-2-enal is Brc1ccccc1.C=CC=O.
What is the InChIKey of bromobenzene;prop-2-enal?
The InChIKey is BGLGMWGFANJQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Br.C3H4O/c7-6-4-2-1-3-5-6;1-2-3-4/h1-5H;2-3H,1H2.
What are the key properties of bromobenzene;prop-2-enal?
bromobenzene;prop-2-enal has a molecular weight of 213.07 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bromobenzene;prop-2-enal is sourced from PubChem (CID 157341458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).