1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene

C9H9IO — CID 102237619

IUPAC1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene
SMILESC#CC1=C(COC)C(I)=CC1
InChIInChI=1S/C9H9IO/c1-3-7-4-5-9(10)8(7)6-11-2/h1,5H,4,6H2,2H3
InChIKeyRKVIQKCSRPCUAX-UHFFFAOYSA-N
MW260.07 g/mol
LogP2.29
Rot. Bonds2

About 1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene

1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene (PubChem CID 102237619) has the molecular formula C9H9IO and a molecular weight of 260.07 g/mol. Its IUPAC name is 1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene.

Molecular Properties

Compound Name1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene
PubChem CID102237619
Molecular FormulaC9H9IO
Molecular Weight260.07 g/mol
Exact Mass259.97
IUPAC Name1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene
SMILESC#CC1=C(COC)C(I)=CC1
InChIInChI=1S/C9H9IO/c1-3-7-4-5-9(10)8(7)6-11-2/h1,5H,4,6H2,2H3
InChIKeyRKVIQKCSRPCUAX-UHFFFAOYSA-N
XLogP2.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1E,3E,5R)-1-iodo-5-methoxy-2-methylocta-1,3-dien-7-yne
CID 11044027
Triethyl-[2-[3-iodo-2-(methoxymethyl)cyclopenta-1,3-dien-1-yl]ethynyl]silane
CID 102237618
1-Ethynyl-2-(methoxymethyl)cyclopenta-1,3-diene
CID 102237620
1,3-Diethynyl-2-(methoxymethyl)cyclopenta-1,3-diene
CID 102237630

Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene?
The IUPAC name of 1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene (CID 102237619) is 1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene.
What is the SMILES notation for 1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene?
The canonical SMILES for 1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene is C#CC1=C(COC)C(I)=CC1.
What is the InChIKey of 1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene?
The InChIKey is RKVIQKCSRPCUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO/c1-3-7-4-5-9(10)8(7)6-11-2/h1,5H,4,6H2,2H3.
What are the key properties of 1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene?
1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene has a molecular weight of 260.07 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-3-iodo-2-(methoxymethyl)cyclopenta-1,3-diene is sourced from PubChem (CID 102237619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).