3-iodoprop-2-ynyl 2-chlorobenzoate

C10H6ClIO2 — CID 54287715

IUPAC3-iodoprop-2-ynyl 2-chlorobenzoate
SMILESO=C(OCC#CI)c1ccccc1Cl
InChIInChI=1S/C10H6ClIO2/c11-9-5-2-1-4-8(9)10(13)14-7-3-6-12/h1-2,4-5H,7H2
InChIKeyRVIFIOKPGHFMMK-UHFFFAOYSA-N
MW320.51 g/mol
LogP2.89
Rot. Bonds2

About 3-iodoprop-2-ynyl 2-chlorobenzoate

3-iodoprop-2-ynyl 2-chlorobenzoate (PubChem CID 54287715) has the molecular formula C10H6ClIO2 and a molecular weight of 320.51 g/mol. Its IUPAC name is 3-iodoprop-2-ynyl 2-chlorobenzoate.

Molecular Properties

Compound Name3-iodoprop-2-ynyl 2-chlorobenzoate
PubChem CID54287715
Molecular FormulaC10H6ClIO2
Molecular Weight320.51 g/mol
Exact Mass319.91
IUPAC Name3-iodoprop-2-ynyl 2-chlorobenzoate
SMILESO=C(OCC#CI)c1ccccc1Cl
InChIInChI=1S/C10H6ClIO2/c11-9-5-2-1-4-8(9)10(13)14-7-3-6-12/h1-2,4-5H,7H2
InChIKeyRVIFIOKPGHFMMK-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,6-dichlorophenyl) 3-iodoprop-2-ynyl carbonate
CID 23469302
2,2,2-tribromoethyl 2-chlorobenzoate
CID 134101353
trifluorosilylmethyl 2-chlorobenzoate
CID 12603930
prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
2-chlorobenzenecarboperoxoic acid;hydrogen peroxide
CID 157104881
dodec-9-ynyl 2-chlorobenzoate
CID 530513
4-oxopentyl 2-chlorobenzoate
CID 78846434
(4-phenylphenyl)methyl 2-chlorobenzoate
CID 7866502
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
(2,4-dichlorophenyl) 3-iodoprop-2-ynyl carbonate
CID 23469297
[(Z)-2-(2-chlorobenzoyl)oxy-1,2-bis(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 11284367
4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]but-2-ynyl 2-chlorobenzoate
CID 2174700

Frequently Asked Questions

What is the IUPAC name of 3-iodoprop-2-ynyl 2-chlorobenzoate?
The IUPAC name of 3-iodoprop-2-ynyl 2-chlorobenzoate (CID 54287715) is 3-iodoprop-2-ynyl 2-chlorobenzoate.
What is the SMILES notation for 3-iodoprop-2-ynyl 2-chlorobenzoate?
The canonical SMILES for 3-iodoprop-2-ynyl 2-chlorobenzoate is O=C(OCC#CI)c1ccccc1Cl.
What is the InChIKey of 3-iodoprop-2-ynyl 2-chlorobenzoate?
The InChIKey is RVIFIOKPGHFMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClIO2/c11-9-5-2-1-4-8(9)10(13)14-7-3-6-12/h1-2,4-5H,7H2.
What are the key properties of 3-iodoprop-2-ynyl 2-chlorobenzoate?
3-iodoprop-2-ynyl 2-chlorobenzoate has a molecular weight of 320.51 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodoprop-2-ynyl 2-chlorobenzoate is sourced from PubChem (CID 54287715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).