2-iodo-1-methoxy-4-propan-2-ylbenzene

C10H13IO — CID 90221993

IUPAC2-iodo-1-methoxy-4-propan-2-ylbenzene
SMILESCOc1ccc(C(C)C)cc1I
InChIInChI=1S/C10H13IO/c1-7(2)8-4-5-10(12-3)9(11)6-8/h4-7H,1-3H3
InChIKeyRSFTWHHGZLISMJ-UHFFFAOYSA-N
MW276.12 g/mol
LogP3.42
Rot. Bonds2

About 2-iodo-1-methoxy-4-propan-2-ylbenzene

2-iodo-1-methoxy-4-propan-2-ylbenzene (PubChem CID 90221993) has the molecular formula C10H13IO and a molecular weight of 276.12 g/mol. Its IUPAC name is 2-iodo-1-methoxy-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-iodo-1-methoxy-4-propan-2-ylbenzene
PubChem CID90221993
Molecular FormulaC10H13IO
Molecular Weight276.12 g/mol
Exact Mass276.00
IUPAC Name2-iodo-1-methoxy-4-propan-2-ylbenzene
SMILESCOc1ccc(C(C)C)cc1I
InChIInChI=1S/C10H13IO/c1-7(2)8-4-5-10(12-3)9(11)6-8/h4-7H,1-3H3
InChIKeyRSFTWHHGZLISMJ-UHFFFAOYSA-N
XLogP3.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.12
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-iodo-4-methoxyphenyl)ethanamine
CID 130647745
2-iodo-4-(3-iodo-4-methoxyphenyl)-1-methoxybenzene
CID 14778921
(2-methoxy-5-propan-2-ylphenyl)-(methylamino)methanol
CID 116954637
(2-methoxy-4-propan-2-ylphenyl) dihydrogen phosphate
CID 22952871
1-methoxy-4-propan-2-yl-2-(trifluoromethyl)benzene
CID 22952870
amino-(2-methoxy-5-propan-2-ylphenyl)methanol
CID 116939602
1-methoxy-4-methyl-6-propan-2-ylnaphthalene
CID 101078716
2-iodo-1-methoxy-4-(2-methylpropyl)benzene
CID 153170033
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
methoxy-(2-methoxy-5-propan-2-ylphenyl)methanamine
CID 116947253
bis(2-methoxy-4-propan-2-ylphenyl)phosphane
CID 171780256
methane;1-methoxy-2,4-di(propan-2-yl)benzene;1-methyl-2,4-di(propan-2-yl)benzene
CID 158966469

Frequently Asked Questions

What is the IUPAC name of 2-iodo-1-methoxy-4-propan-2-ylbenzene?
The IUPAC name of 2-iodo-1-methoxy-4-propan-2-ylbenzene (CID 90221993) is 2-iodo-1-methoxy-4-propan-2-ylbenzene.
What is the SMILES notation for 2-iodo-1-methoxy-4-propan-2-ylbenzene?
The canonical SMILES for 2-iodo-1-methoxy-4-propan-2-ylbenzene is COc1ccc(C(C)C)cc1I.
What is the InChIKey of 2-iodo-1-methoxy-4-propan-2-ylbenzene?
The InChIKey is RSFTWHHGZLISMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO/c1-7(2)8-4-5-10(12-3)9(11)6-8/h4-7H,1-3H3.
What are the key properties of 2-iodo-1-methoxy-4-propan-2-ylbenzene?
2-iodo-1-methoxy-4-propan-2-ylbenzene has a molecular weight of 276.12 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-1-methoxy-4-propan-2-ylbenzene is sourced from PubChem (CID 90221993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).