(2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone

C14H15IO — CID 3004942

IUPAC(2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone
SMILESCC1CCC/C1=C(/I)C(=O)c1ccccc1
InChIInChI=1S/C14H15IO/c1-10-6-5-9-12(10)13(15)14(16)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3/b13-12-
InChIKeyVQEZOBPGGPIDKI-SEYXRHQNSA-N
MW326.18 g/mol
LogP4.38
Rot. Bonds2

About (2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone

(2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone (PubChem CID 3004942) has the molecular formula C14H15IO and a molecular weight of 326.18 g/mol. Its IUPAC name is (2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone.

Molecular Properties

Compound Name(2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone
PubChem CID3004942
Molecular FormulaC14H15IO
Molecular Weight326.18 g/mol
Exact Mass326.02
IUPAC Name(2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone
SMILESCC1CCC/C1=C(/I)C(=O)c1ccccc1
InChIInChI=1S/C14H15IO/c1-10-6-5-9-12(10)13(15)14(16)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3/b13-12-
InChIKeyVQEZOBPGGPIDKI-SEYXRHQNSA-N
XLogP4.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone?
The IUPAC name of (2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone (CID 3004942) is (2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone.
What is the SMILES notation for (2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone?
The canonical SMILES for (2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone is CC1CCC/C1=C(/I)C(=O)c1ccccc1.
What is the InChIKey of (2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone?
The InChIKey is VQEZOBPGGPIDKI-SEYXRHQNSA-N. The full InChI is InChI=1S/C14H15IO/c1-10-6-5-9-12(10)13(15)14(16)11-7-3-2-4-8-11/h2-4,7-8,10H,5-6,9H2,1H3/b13-12-.
What are the key properties of (2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone?
(2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone has a molecular weight of 326.18 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-iodo-2-(2-methylcyclopentylidene)-1-phenylethanone is sourced from PubChem (CID 3004942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).