prop-2-ynyl 2-chlorofuran-3-carboxylate

C8H5ClO3 — CID 130727677

IUPACprop-2-ynyl 2-chlorofuran-3-carboxylate
SMILESC#CCOC(=O)c1ccoc1Cl
InChIInChI=1S/C8H5ClO3/c1-2-4-12-8(10)6-3-5-11-7(6)9/h1,3,5H,4H2
InChIKeyXMGJTEXIVYVSHQ-UHFFFAOYSA-N
MW184.58 g/mol
LogP1.72
Rot. Bonds2

About prop-2-ynyl 2-chlorofuran-3-carboxylate

prop-2-ynyl 2-chlorofuran-3-carboxylate (PubChem CID 130727677) has the molecular formula C8H5ClO3 and a molecular weight of 184.58 g/mol. Its IUPAC name is prop-2-ynyl 2-chlorofuran-3-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 2-chlorofuran-3-carboxylate
PubChem CID130727677
Molecular FormulaC8H5ClO3
Molecular Weight184.58 g/mol
Exact Mass183.99
IUPAC Nameprop-2-ynyl 2-chlorofuran-3-carboxylate
SMILESC#CCOC(=O)c1ccoc1Cl
InChIInChI=1S/C8H5ClO3/c1-2-4-12-8(10)6-3-5-11-7(6)9/h1,3,5H,4H2
InChIKeyXMGJTEXIVYVSHQ-UHFFFAOYSA-N
XLogP1.72
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.58
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 2-amino-3-chlorobenzoate
CID 131036184
prop-2-ynyl 2-chloro-4,5-difluorobenzoate
CID 86639398
ethyl 2-(prop-2-ynoxymethyl)furan-3-carboxylate
CID 11298725
2-chloro-N-pent-4-ynylfuran-3-carboxamide
CID 106812151
prop-2-ynyl 3-methylpyridine-4-carboxylate
CID 131159987
prop-2-ynyl pyrimidine-2-carboxylate
CID 15748930
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
2-chloro-N-(2-methylpropoxy)furan-3-carboxamide
CID 106688367
1-(2-chlorofuran-3-yl)-3-cyclopropylpropan-1-one
CID 106691083
prop-2-ynyl 2,4-dimethylfuran-3-carboxylate
CID 130610567
2-chloro-N,N-bis(cyanomethyl)furan-3-carboxamide
CID 106685237
1-(2-chlorofuran-3-yl)-2-(4-fluorophenyl)ethanone
CID 106687670

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 2-chlorofuran-3-carboxylate?
The IUPAC name of prop-2-ynyl 2-chlorofuran-3-carboxylate (CID 130727677) is prop-2-ynyl 2-chlorofuran-3-carboxylate.
What is the SMILES notation for prop-2-ynyl 2-chlorofuran-3-carboxylate?
The canonical SMILES for prop-2-ynyl 2-chlorofuran-3-carboxylate is C#CCOC(=O)c1ccoc1Cl.
What is the InChIKey of prop-2-ynyl 2-chlorofuran-3-carboxylate?
The InChIKey is XMGJTEXIVYVSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO3/c1-2-4-12-8(10)6-3-5-11-7(6)9/h1,3,5H,4H2.
What are the key properties of prop-2-ynyl 2-chlorofuran-3-carboxylate?
prop-2-ynyl 2-chlorofuran-3-carboxylate has a molecular weight of 184.58 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 2-chlorofuran-3-carboxylate is sourced from PubChem (CID 130727677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).