benzene;iodoethyne

C8H7I — CID 175317836

IUPACbenzene;iodoethyne
SMILESC#CI.c1ccccc1
InChIInChI=1S/C6H6.C2HI/c1-2-4-6-5-3-1;1-2-3/h1-6H;1H
InChIKeyNIBHAALAGGURDZ-UHFFFAOYSA-N
MW230.05 g/mol
LogP2.70
Rot. Bonds

About benzene;iodoethyne

benzene;iodoethyne (PubChem CID 175317836) has the molecular formula C8H7I and a molecular weight of 230.05 g/mol. Its IUPAC name is benzene;iodoethyne.

Molecular Properties

Compound Namebenzene;iodoethyne
PubChem CID175317836
Molecular FormulaC8H7I
Molecular Weight230.05 g/mol
Exact Mass229.96
IUPAC Namebenzene;iodoethyne
SMILESC#CI.c1ccccc1
InChIInChI=1S/C6H6.C2HI/c1-2-4-6-5-3-1;1-2-3/h1-6H;1H
InChIKeyNIBHAALAGGURDZ-UHFFFAOYSA-N
XLogP2.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.05
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene;iodoethyne?
The IUPAC name of benzene;iodoethyne (CID 175317836) is benzene;iodoethyne.
What is the SMILES notation for benzene;iodoethyne?
The canonical SMILES for benzene;iodoethyne is C#CI.c1ccccc1.
What is the InChIKey of benzene;iodoethyne?
The InChIKey is NIBHAALAGGURDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2HI/c1-2-4-6-5-3-1;1-2-3/h1-6H;1H.
What are the key properties of benzene;iodoethyne?
benzene;iodoethyne has a molecular weight of 230.05 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;iodoethyne is sourced from PubChem (CID 175317836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).