1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene

C12H15IO — CID 124748377

IUPAC1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene
SMILESC[C@@H]1CC[C@@H]1COc1ccc(I)cc1
InChIInChI=1S/C12H15IO/c1-9-2-3-10(9)8-14-12-6-4-11(13)5-7-12/h4-7,9-10H,2-3,8H2,1H3/t9-,10-/m1/s1
InChIKeyXHQQLNGLVKBORD-NXEZZACHSA-N
MW302.15 g/mol
LogP3.72
Rot. Bonds3

About 1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene

1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene (PubChem CID 124748377) has the molecular formula C12H15IO and a molecular weight of 302.15 g/mol. Its IUPAC name is 1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene.

Molecular Properties

Compound Name1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene
PubChem CID124748377
Molecular FormulaC12H15IO
Molecular Weight302.15 g/mol
Exact Mass302.02
IUPAC Name1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene
SMILESC[C@@H]1CC[C@@H]1COc1ccc(I)cc1
InChIInChI=1S/C12H15IO/c1-9-2-3-10(9)8-14-12-6-4-11(13)5-7-12/h4-7,9-10H,2-3,8H2,1H3/t9-,10-/m1/s1
InChIKeyXHQQLNGLVKBORD-NXEZZACHSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene?
The IUPAC name of 1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene (CID 124748377) is 1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene.
What is the SMILES notation for 1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene?
The canonical SMILES for 1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene is C[C@@H]1CC[C@@H]1COc1ccc(I)cc1.
What is the InChIKey of 1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene?
The InChIKey is XHQQLNGLVKBORD-NXEZZACHSA-N. The full InChI is InChI=1S/C12H15IO/c1-9-2-3-10(9)8-14-12-6-4-11(13)5-7-12/h4-7,9-10H,2-3,8H2,1H3/t9-,10-/m1/s1.
What are the key properties of 1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene?
1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene has a molecular weight of 302.15 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-4-[[(1S,2R)-2-methylcyclobutyl]methoxy]benzene is sourced from PubChem (CID 124748377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).