2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione

C14H13ClO2 — CID 86059583

IUPAC2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione
SMILESO=C1CCCCC(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClO2/c15-11-7-5-10(6-8-11)9-12-13(16)3-1-2-4-14(12)17/h5-9H,1-4H2
InChIKeyOMSSVUHREKZIJZ-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.44
Rot. Bonds1

About 2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione

2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione (PubChem CID 86059583) has the molecular formula C14H13ClO2 and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione
PubChem CID86059583
Molecular FormulaC14H13ClO2
Molecular Weight248.71 g/mol
Exact Mass248.06
IUPAC Name2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione
SMILESO=C1CCCCC(=O)C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C14H13ClO2/c15-11-7-5-10(6-8-11)9-12-13(16)3-1-2-4-14(12)17/h5-9H,1-4H2
InChIKeyOMSSVUHREKZIJZ-UHFFFAOYSA-N
XLogP3.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2,3-bis[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 164714423
(2Z)-2-[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 6450877
(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
CID 12682640
2-[(4-hydroxyphenyl)methylidene]cycloheptane-1,3-dione
CID 71406272
(2E)-2,5-bis[(4-chlorophenyl)methylidene]cyclopentan-1-one
CID 694487
(2E)-2-[(4-chlorophenyl)methylidene]piperidine
CID 142714481
(3Z,5Z)-3,5-bis[(4-chlorophenyl)methylidene]-1,1-dioxothian-4-one
CID 124635641
2-[(4-chlorophenyl)methylidene]-4-methylcyclohexan-1-one
CID 68642658
(NZ)-N-[2-[(4-chlorophenyl)methylidene]cyclohexylidene]hydroxylamine
CID 5464792
2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 54228214
2-[(3-nitrophenyl)methylidene]cycloheptane-1,3-dione
CID 21436724
3,6-bis[(4-chlorophenyl)methylidene]piperazine-2,5-dione
CID 3830190

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione (CID 86059583) is 2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione is O=C1CCCCC(=O)C1=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione?
The InChIKey is OMSSVUHREKZIJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO2/c15-11-7-5-10(6-8-11)9-12-13(16)3-1-2-4-14(12)17/h5-9H,1-4H2.
What are the key properties of 2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione?
2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione has a molecular weight of 248.71 g/mol, XLogP of 3.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]cycloheptane-1,3-dione is sourced from PubChem (CID 86059583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).