(E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal

C12H10Cl2O — CID 141111886

IUPAC(E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal
SMILESO=C/C=C/[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2O/c13-11-4-3-9(7-12(11)14)10-6-8(10)2-1-5-15/h1-5,7-8,10H,6H2/b2-1+/t8-,10+/m1/s1
InChIKeyHMIUHLOXQXINJO-VWFREUPPSA-N
MW241.12 g/mol
LogP3.85
Rot. Bonds3

About (E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal

(E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal (PubChem CID 141111886) has the molecular formula C12H10Cl2O and a molecular weight of 241.12 g/mol. Its IUPAC name is (E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal
PubChem CID141111886
Molecular FormulaC12H10Cl2O
Molecular Weight241.12 g/mol
Exact Mass240.01
IUPAC Name(E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal
SMILESO=C/C=C/[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H10Cl2O/c13-11-4-3-9(7-12(11)14)10-6-8(10)2-1-5-15/h1-5,7-8,10H,6H2/b2-1+/t8-,10+/m1/s1
InChIKeyHMIUHLOXQXINJO-VWFREUPPSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.12
LogP ≤ 53.85
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal?
The IUPAC name of (E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal (CID 141111886) is (E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal.
What is the SMILES notation for (E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal?
The canonical SMILES for (E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal is O=C/C=C/[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal?
The InChIKey is HMIUHLOXQXINJO-VWFREUPPSA-N. The full InChI is InChI=1S/C12H10Cl2O/c13-11-4-3-9(7-12(11)14)10-6-8(10)2-1-5-15/h1-5,7-8,10H,6H2/b2-1+/t8-,10+/m1/s1.
What are the key properties of (E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal?
(E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal has a molecular weight of 241.12 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]prop-2-enal is sourced from PubChem (CID 141111886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).