1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene

C12H13IO — CID 121014119

IUPAC1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene
SMILESCOCCc1ccccc1C#CCI
InChIInChI=1S/C12H13IO/c1-14-10-8-12-6-3-2-5-11(12)7-4-9-13/h2-3,5-6H,8-10H2,1H3
InChIKeyNRLKDXCORFPBRR-UHFFFAOYSA-N
MW300.14 g/mol
LogP2.66
Rot. Bonds3

About 1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene

1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene (PubChem CID 121014119) has the molecular formula C12H13IO and a molecular weight of 300.14 g/mol. Its IUPAC name is 1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene.

Molecular Properties

Compound Name1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene
PubChem CID121014119
Molecular FormulaC12H13IO
Molecular Weight300.14 g/mol
Exact Mass300.00
IUPAC Name1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene
SMILESCOCCc1ccccc1C#CCI
InChIInChI=1S/C12H13IO/c1-14-10-8-12-6-3-2-5-11(12)7-4-9-13/h2-3,5-6H,8-10H2,1H3
InChIKeyNRLKDXCORFPBRR-UHFFFAOYSA-N
XLogP2.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene?
The IUPAC name of 1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene (CID 121014119) is 1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene.
What is the SMILES notation for 1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene?
The canonical SMILES for 1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene is COCCc1ccccc1C#CCI.
What is the InChIKey of 1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene?
The InChIKey is NRLKDXCORFPBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO/c1-14-10-8-12-6-3-2-5-11(12)7-4-9-13/h2-3,5-6H,8-10H2,1H3.
What are the key properties of 1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene?
1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene has a molecular weight of 300.14 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodoprop-1-ynyl)-2-(2-methoxyethyl)benzene is sourced from PubChem (CID 121014119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).