(E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal

C8H9Cl2NO — CID 163964753

IUPAC(E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal
SMILESC/C=C/C(C=O)=N/C(Cl)=C\CCl
InChIInChI=1S/C8H9Cl2NO/c1-2-3-7(6-12)11-8(10)4-5-9/h2-4,6H,5H2,1H3/b3-2+,8-4-,11-7?
InChIKeySKRSQGAJWOWKHN-ISAQIDDISA-N
MW206.07 g/mol
LogP2.52
Rot. Bonds4

About (E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal

(E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal (PubChem CID 163964753) has the molecular formula C8H9Cl2NO and a molecular weight of 206.07 g/mol. Its IUPAC name is (E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal.

Molecular Properties

Compound Name(E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal
PubChem CID163964753
Molecular FormulaC8H9Cl2NO
Molecular Weight206.07 g/mol
Exact Mass205.01
IUPAC Name(E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal
SMILESC/C=C/C(C=O)=N/C(Cl)=C\CCl
InChIInChI=1S/C8H9Cl2NO/c1-2-3-7(6-12)11-8(10)4-5-9/h2-4,6H,5H2,1H3/b3-2+,8-4-,11-7?
InChIKeySKRSQGAJWOWKHN-ISAQIDDISA-N
XLogP2.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.07
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal?
The IUPAC name of (E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal (CID 163964753) is (E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal.
What is the SMILES notation for (E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal?
The canonical SMILES for (E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal is C/C=C/C(C=O)=N/C(Cl)=C\CCl.
What is the InChIKey of (E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal?
The InChIKey is SKRSQGAJWOWKHN-ISAQIDDISA-N. The full InChI is InChI=1S/C8H9Cl2NO/c1-2-3-7(6-12)11-8(10)4-5-9/h2-4,6H,5H2,1H3/b3-2+,8-4-,11-7?.
What are the key properties of (E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal?
(E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal has a molecular weight of 206.07 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(E)-1,3-dichloroprop-1-enyl]iminopent-3-enal is sourced from PubChem (CID 163964753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).