5-ethynyl-2-iodo-1,3-dimethoxybenzene

C10H9IO2 — CID 134860651

IUPAC5-ethynyl-2-iodo-1,3-dimethoxybenzene
SMILESC#Cc1cc(OC)c(I)c(OC)c1
InChIInChI=1S/C10H9IO2/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h1,5-6H,2-3H3
InChIKeyHNVGJIBCVCQLNS-UHFFFAOYSA-N
MW288.08 g/mol
LogP2.29
Rot. Bonds2

About 5-ethynyl-2-iodo-1,3-dimethoxybenzene

5-ethynyl-2-iodo-1,3-dimethoxybenzene (PubChem CID 134860651) has the molecular formula C10H9IO2 and a molecular weight of 288.08 g/mol. Its IUPAC name is 5-ethynyl-2-iodo-1,3-dimethoxybenzene.

Molecular Properties

Compound Name5-ethynyl-2-iodo-1,3-dimethoxybenzene
PubChem CID134860651
Molecular FormulaC10H9IO2
Molecular Weight288.08 g/mol
Exact Mass287.96
IUPAC Name5-ethynyl-2-iodo-1,3-dimethoxybenzene
SMILESC#Cc1cc(OC)c(I)c(OC)c1
InChIInChI=1S/C10H9IO2/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h1,5-6H,2-3H3
InChIKeyHNVGJIBCVCQLNS-UHFFFAOYSA-N
XLogP2.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-ethynyl-1,2-dimethoxybenzene
CID 91460620
(2-chloro-4-ethynyl-6-methoxyphenyl)methanamine
CID 166458749
1-bromo-4-ethynyl-2-methoxybenzene
CID 131857693
5-ethynyl-1,2-dimethoxy-3-nitrobenzene
CID 142496757
5-ethynyl-3-methoxypyridin-2-amine
CID 74890841
1,3-dichloro-5-ethynyl-2-methoxybenzene
CID 125479926
4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
2,6-diiodo-3,5-dimethoxyphenol
CID 10501483
1,2,3,4-tetraiodo-5-methoxybenzene
CID 163208160
4-ethynyl-2-methoxy-1-phenylbenzene
CID 12788025
methyl 2-(2-bromo-4-ethynyl-6-methoxyphenyl)acetate;methyl 2-(2-bromo-4-iodo-6-methoxyphenyl)acetate
CID 163616582
3-acetyl-4-iodo-5-methoxybenzonitrile
CID 171025299

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-iodo-1,3-dimethoxybenzene?
The IUPAC name of 5-ethynyl-2-iodo-1,3-dimethoxybenzene (CID 134860651) is 5-ethynyl-2-iodo-1,3-dimethoxybenzene.
What is the SMILES notation for 5-ethynyl-2-iodo-1,3-dimethoxybenzene?
The canonical SMILES for 5-ethynyl-2-iodo-1,3-dimethoxybenzene is C#Cc1cc(OC)c(I)c(OC)c1.
What is the InChIKey of 5-ethynyl-2-iodo-1,3-dimethoxybenzene?
The InChIKey is HNVGJIBCVCQLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO2/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h1,5-6H,2-3H3.
What are the key properties of 5-ethynyl-2-iodo-1,3-dimethoxybenzene?
5-ethynyl-2-iodo-1,3-dimethoxybenzene has a molecular weight of 288.08 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-iodo-1,3-dimethoxybenzene is sourced from PubChem (CID 134860651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).