3-(3-chlorophenyl)prop-2-enal

C9H7ClO — CID 2763111

IUPAC3-(3-chlorophenyl)prop-2-enal
SMILESO=CC=Cc1cccc(Cl)c1
InChIInChI=1S/C9H7ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H
InChIKeyGTQLBYROWRZDHS-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.55
Rot. Bonds2

About 3-(3-chlorophenyl)prop-2-enal

3-(3-chlorophenyl)prop-2-enal (PubChem CID 2763111) has the molecular formula C9H7ClO and a molecular weight of 166.61 g/mol. Its IUPAC name is 3-(3-chlorophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(3-chlorophenyl)prop-2-enal
PubChem CID2763111
Molecular FormulaC9H7ClO
Molecular Weight166.61 g/mol
Exact Mass166.02
IUPAC Name3-(3-chlorophenyl)prop-2-enal
SMILESO=CC=Cc1cccc(Cl)c1
InChIInChI=1S/C9H7ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H
InChIKeyGTQLBYROWRZDHS-UHFFFAOYSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.55
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'}

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Related Compounds

3-chloro-5-[(E)-2-(3-chlorophenyl)ethenyl]benzaldehyde
CID 122476033
1-chloro-3-[2-(4-chlorophenyl)ethenyl]benzene
CID 66772159
1-chloro-3-[(E)-2-nitrosoethenyl]benzene
CID 174857866
(2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial
CID 11370939
[(E)-2-(3-chlorophenyl)ethenyl]-trimethylsilane
CID 15743326
3-(3-ethynylphenyl)prop-2-enal
CID 169458723
alumane;(E)-3-phenylprop-2-enal
CID 173462374
3-(2-oxo-1H-pyridin-4-yl)prop-2-enal
CID 169458694
(E)-3-(3-amino-4-chlorophenyl)prop-2-enal
CID 143649201
3-(3-amino-4-chlorophenyl)prop-2-enal
CID 86023938
1-chloro-3-[(E)-3,3-dimethylbut-1-enyl]benzene
CID 59987342
(E)-3-(3-chlorophenyl)prop-2-ene-1-sulfonic acid
CID 132533790

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)prop-2-enal?
The IUPAC name of 3-(3-chlorophenyl)prop-2-enal (CID 2763111) is 3-(3-chlorophenyl)prop-2-enal.
What is the SMILES notation for 3-(3-chlorophenyl)prop-2-enal?
The canonical SMILES for 3-(3-chlorophenyl)prop-2-enal is O=CC=Cc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)prop-2-enal?
The InChIKey is GTQLBYROWRZDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO/c10-9-5-1-3-8(7-9)4-2-6-11/h1-7H.
What are the key properties of 3-(3-chlorophenyl)prop-2-enal?
3-(3-chlorophenyl)prop-2-enal has a molecular weight of 166.61 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)prop-2-enal is sourced from PubChem (CID 2763111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).