1-(iodomethyl)-3-prop-1-ynylbenzene

C10H9I — CID 70309665

IUPAC1-(iodomethyl)-3-prop-1-ynylbenzene
SMILESCC#Cc1cccc(CI)c1
InChIInChI=1S/C10H9I/c1-2-4-9-5-3-6-10(7-9)8-11/h3,5-7H,8H2,1H3
InChIKeySSMLPYYOMBZEHE-UHFFFAOYSA-N
MW256.09 g/mol
LogP2.99
Rot. Bonds1

About 1-(iodomethyl)-3-prop-1-ynylbenzene

1-(iodomethyl)-3-prop-1-ynylbenzene (PubChem CID 70309665) has the molecular formula C10H9I and a molecular weight of 256.09 g/mol. Its IUPAC name is 1-(iodomethyl)-3-prop-1-ynylbenzene.

Molecular Properties

Compound Name1-(iodomethyl)-3-prop-1-ynylbenzene
PubChem CID70309665
Molecular FormulaC10H9I
Molecular Weight256.09 g/mol
Exact Mass255.97
IUPAC Name1-(iodomethyl)-3-prop-1-ynylbenzene
SMILESCC#Cc1cccc(CI)c1
InChIInChI=1S/C10H9I/c1-2-4-9-5-3-6-10(7-9)8-11/h3,5-7H,8H2,1H3
InChIKeySSMLPYYOMBZEHE-UHFFFAOYSA-N
XLogP2.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.09
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

1-ethyl-3-prop-1-ynylbenzene
CID 91113772
CID 154694499
CID 154694499
1-(2-methylsulfanylethynyl)-3-prop-1-ynylbenzene
CID 163672845
prop-1-ynylbenzene
CID 142310164
3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
CID 57438401
(3-pent-1-ynylphenyl)methanol
CID 11159609
N'-hydroxy-3-prop-1-ynylbenzenecarboximidamide
CID 174011706
1,2-bis(iodomethyl)benzene;1,3-bis(iodomethyl)benzene
CID 67650229
1-butyl-3-pent-1-ynylbenzene
CID 145057791
N-ethyl-3-(3-propylphenyl)prop-2-yn-1-amine
CID 114498011
2-(3-ethylphenyl)ethynyl-trimethylsilane
CID 67539193
[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148

Frequently Asked Questions

What is the IUPAC name of 1-(iodomethyl)-3-prop-1-ynylbenzene?
The IUPAC name of 1-(iodomethyl)-3-prop-1-ynylbenzene (CID 70309665) is 1-(iodomethyl)-3-prop-1-ynylbenzene.
What is the SMILES notation for 1-(iodomethyl)-3-prop-1-ynylbenzene?
The canonical SMILES for 1-(iodomethyl)-3-prop-1-ynylbenzene is CC#Cc1cccc(CI)c1.
What is the InChIKey of 1-(iodomethyl)-3-prop-1-ynylbenzene?
The InChIKey is SSMLPYYOMBZEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9I/c1-2-4-9-5-3-6-10(7-9)8-11/h3,5-7H,8H2,1H3.
What are the key properties of 1-(iodomethyl)-3-prop-1-ynylbenzene?
1-(iodomethyl)-3-prop-1-ynylbenzene has a molecular weight of 256.09 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(iodomethyl)-3-prop-1-ynylbenzene is sourced from PubChem (CID 70309665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).