1-iodo-3-(2-methylpropyl)benzene

C10H13I — CID 18417600

IUPAC1-iodo-3-(2-methylpropyl)benzene
SMILESCC(C)Cc1cccc(I)c1
InChIInChI=1S/C10H13I/c1-8(2)6-9-4-3-5-10(11)7-9/h3-5,7-8H,6H2,1-2H3
InChIKeyWMZGKBNDKLBTAT-UHFFFAOYSA-N
MW260.12 g/mol
LogP3.49
Rot. Bonds2

About 1-iodo-3-(2-methylpropyl)benzene

1-iodo-3-(2-methylpropyl)benzene (PubChem CID 18417600) has the molecular formula C10H13I and a molecular weight of 260.12 g/mol. Its IUPAC name is 1-iodo-3-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-iodo-3-(2-methylpropyl)benzene
PubChem CID18417600
Molecular FormulaC10H13I
Molecular Weight260.12 g/mol
Exact Mass260.01
IUPAC Name1-iodo-3-(2-methylpropyl)benzene
SMILESCC(C)Cc1cccc(I)c1
InChIInChI=1S/C10H13I/c1-8(2)6-9-4-3-5-10(11)7-9/h3-5,7-8H,6H2,1-2H3
InChIKeyWMZGKBNDKLBTAT-UHFFFAOYSA-N
XLogP3.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.12
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(3-iodophenyl)-N,N-dimethylpropan-2-amine
CID 90144903
1-iodo-3-(2-nitropropyl)benzene
CID 135070744
2-(3-iodophenyl)-1-methoxyethanol
CID 163737603
ethane;1-fluoro-3-(2-methylpropyl)benzene
CID 142079473
ethane;1-ethyl-3-(2-methylpropyl)benzene;molecular hydrogen
CID 142978471
1-(chloromethyl)-3-iodobenzene
CID 13059978
3-(2-methylpropyl)benzonitrile
CID 19024755
ethane;2-methylpropylbenzene
CID 162200929
(2S)-2-chloro-N-[(2R)-1-hydroxy-3-(3-iodophenyl)propan-2-yl]propanamide
CID 118117116
1-(3-methylbutyl)-3-(2-methylpropyl)benzene;1-(3-methylbutyl)-4-(2-methylpropyl)benzene
CID 158814859
formamide;1-methyl-3-(2-methylpropyl)benzene
CID 170631476
1-(2-methylpropyl)-3-(2-methylpropylsulfanylmethyl)benzene
CID 126713363

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-(2-methylpropyl)benzene?
The IUPAC name of 1-iodo-3-(2-methylpropyl)benzene (CID 18417600) is 1-iodo-3-(2-methylpropyl)benzene.
What is the SMILES notation for 1-iodo-3-(2-methylpropyl)benzene?
The canonical SMILES for 1-iodo-3-(2-methylpropyl)benzene is CC(C)Cc1cccc(I)c1.
What is the InChIKey of 1-iodo-3-(2-methylpropyl)benzene?
The InChIKey is WMZGKBNDKLBTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13I/c1-8(2)6-9-4-3-5-10(11)7-9/h3-5,7-8H,6H2,1-2H3.
What are the key properties of 1-iodo-3-(2-methylpropyl)benzene?
1-iodo-3-(2-methylpropyl)benzene has a molecular weight of 260.12 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-(2-methylpropyl)benzene is sourced from PubChem (CID 18417600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).