benzaldehyde;prop-2-enoyl chloride

C10H9ClO2 — CID 21322755

IUPACbenzaldehyde;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C3H3ClO/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-6H;2H,1H2
InChIKeyYABWYQAIBIWPPV-UHFFFAOYSA-N
MW196.63 g/mol
LogP2.44
Rot. Bonds2

About benzaldehyde;prop-2-enoyl chloride

benzaldehyde;prop-2-enoyl chloride (PubChem CID 21322755) has the molecular formula C10H9ClO2 and a molecular weight of 196.63 g/mol. Its IUPAC name is benzaldehyde;prop-2-enoyl chloride.

Molecular Properties

Compound Namebenzaldehyde;prop-2-enoyl chloride
PubChem CID21322755
Molecular FormulaC10H9ClO2
Molecular Weight196.63 g/mol
Exact Mass196.03
IUPAC Namebenzaldehyde;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C3H3ClO/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-6H;2H,1H2
InChIKeyYABWYQAIBIWPPV-UHFFFAOYSA-N
XLogP2.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.63
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;prop-2-enoyl chloride?
The IUPAC name of benzaldehyde;prop-2-enoyl chloride (CID 21322755) is benzaldehyde;prop-2-enoyl chloride.
What is the SMILES notation for benzaldehyde;prop-2-enoyl chloride?
The canonical SMILES for benzaldehyde;prop-2-enoyl chloride is C=CC(=O)Cl.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;prop-2-enoyl chloride?
The InChIKey is YABWYQAIBIWPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C3H3ClO/c8-6-7-4-2-1-3-5-7;1-2-3(4)5/h1-6H;2H,1H2.
What are the key properties of benzaldehyde;prop-2-enoyl chloride?
benzaldehyde;prop-2-enoyl chloride has a molecular weight of 196.63 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;prop-2-enoyl chloride is sourced from PubChem (CID 21322755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).