1-chlorohept-2-en-4-one

C7H11ClO — CID 71398697

IUPAC1-chlorohept-2-en-4-one
SMILESCCCC(=O)C=CCCl
InChIInChI=1S/C7H11ClO/c1-2-4-7(9)5-3-6-8/h3,5H,2,4,6H2,1H3
InChIKeyNGCJNNAHNGBUPD-UHFFFAOYSA-N
MW146.62 g/mol
LogP2.15
Rot. Bonds4

About 1-chlorohept-2-en-4-one

1-chlorohept-2-en-4-one (PubChem CID 71398697) has the molecular formula C7H11ClO and a molecular weight of 146.62 g/mol. Its IUPAC name is 1-chlorohept-2-en-4-one.

Molecular Properties

Compound Name1-chlorohept-2-en-4-one
PubChem CID71398697
Molecular FormulaC7H11ClO
Molecular Weight146.62 g/mol
Exact Mass146.05
IUPAC Name1-chlorohept-2-en-4-one
SMILESCCCC(=O)C=CCCl
InChIInChI=1S/C7H11ClO/c1-2-4-7(9)5-3-6-8/h3,5H,2,4,6H2,1H3
InChIKeyNGCJNNAHNGBUPD-UHFFFAOYSA-N
XLogP2.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.62
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chlorohept-2-en-4-one?
The IUPAC name of 1-chlorohept-2-en-4-one (CID 71398697) is 1-chlorohept-2-en-4-one.
What is the SMILES notation for 1-chlorohept-2-en-4-one?
The canonical SMILES for 1-chlorohept-2-en-4-one is CCCC(=O)C=CCCl.
What is the InChIKey of 1-chlorohept-2-en-4-one?
The InChIKey is NGCJNNAHNGBUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO/c1-2-4-7(9)5-3-6-8/h3,5H,2,4,6H2,1H3.
What are the key properties of 1-chlorohept-2-en-4-one?
1-chlorohept-2-en-4-one has a molecular weight of 146.62 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorohept-2-en-4-one is sourced from PubChem (CID 71398697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).