(2-iodo-1-prop-2-ynoxyethyl)benzene

C11H11IO — CID 25053624

IUPAC(2-iodo-1-prop-2-ynoxyethyl)benzene
SMILESC#CCOC(CI)c1ccccc1
InChIInChI=1S/C11H11IO/c1-2-8-13-11(9-12)10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
InChIKeyXJOVJYVVSIDPOU-UHFFFAOYSA-N
MW286.11 g/mol
LogP2.81
Rot. Bonds4

About (2-iodo-1-prop-2-ynoxyethyl)benzene

(2-iodo-1-prop-2-ynoxyethyl)benzene (PubChem CID 25053624) has the molecular formula C11H11IO and a molecular weight of 286.11 g/mol. Its IUPAC name is (2-iodo-1-prop-2-ynoxyethyl)benzene.

Molecular Properties

Compound Name(2-iodo-1-prop-2-ynoxyethyl)benzene
PubChem CID25053624
Molecular FormulaC11H11IO
Molecular Weight286.11 g/mol
Exact Mass285.99
IUPAC Name(2-iodo-1-prop-2-ynoxyethyl)benzene
SMILESC#CCOC(CI)c1ccccc1
InChIInChI=1S/C11H11IO/c1-2-8-13-11(9-12)10-6-4-3-5-7-10/h1,3-7,11H,8-9H2
InChIKeyXJOVJYVVSIDPOU-UHFFFAOYSA-N
XLogP2.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(2-nitro-1-prop-2-ynoxyethyl)benzene
CID 10998150
2-[(1S)-2-iodo-1-phenylethoxy]ethanol
CID 125483394
[methoxy(prop-2-ynoxy)methyl]benzene
CID 150071968
1-prop-2-ynoxybuta-2,3-dienylbenzene
CID 11217642
(3S)-2-methyl-3-phenyl-3-prop-2-ynoxypropan-1-ol
CID 129208683
[2-iodo-1-(1,1,1-trifluoropropan-2-yloxy)ethyl]benzene
CID 114774573
(1S)-1-phenyl-2-prop-2-ynoxyethanamine
CID 146597037
[1-prop-2-ynoxy-2-(trifluoromethyl)prop-2-enyl]benzene
CID 139250875
1-phenylbut-3-ynyl carbonochloridate
CID 11148475
(2-iodo-1-pentan-2-yloxyethyl)benzene
CID 102984475
prop-2-ynyl 2-phenylbutanoate
CID 78790069
2-[1,2-bis(prop-2-ynoxy)ethyl]furan
CID 13448864

Frequently Asked Questions

What is the IUPAC name of (2-iodo-1-prop-2-ynoxyethyl)benzene?
The IUPAC name of (2-iodo-1-prop-2-ynoxyethyl)benzene (CID 25053624) is (2-iodo-1-prop-2-ynoxyethyl)benzene.
What is the SMILES notation for (2-iodo-1-prop-2-ynoxyethyl)benzene?
The canonical SMILES for (2-iodo-1-prop-2-ynoxyethyl)benzene is C#CCOC(CI)c1ccccc1.
What is the InChIKey of (2-iodo-1-prop-2-ynoxyethyl)benzene?
The InChIKey is XJOVJYVVSIDPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11IO/c1-2-8-13-11(9-12)10-6-4-3-5-7-10/h1,3-7,11H,8-9H2.
What are the key properties of (2-iodo-1-prop-2-ynoxyethyl)benzene?
(2-iodo-1-prop-2-ynoxyethyl)benzene has a molecular weight of 286.11 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-iodo-1-prop-2-ynoxyethyl)benzene is sourced from PubChem (CID 25053624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).