[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C12H10Cl2N2O4 — CID 9454493

IUPAC[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCc2nnc(-c3ccco3)o2)CC1(Cl)Cl
InChIInChI=1S/C12H10Cl2N2O4/c1-11(6-12(11,13)14)10(17)19-5-8-15-16-9(20-8)7-3-2-4-18-7/h2-4H,5-6H2,1H3/t11-/m0/s1
InChIKeyNWVDPRQCLVEIHW-NSHDSACASA-N
MW317.13 g/mol
LogP2.96
Rot. Bonds4

About [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 9454493) has the molecular formula C12H10Cl2N2O4 and a molecular weight of 317.13 g/mol. Its IUPAC name is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID9454493
Molecular FormulaC12H10Cl2N2O4
Molecular Weight317.13 g/mol
Exact Mass316.00
IUPAC Name[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@@]1(C(=O)OCc2nnc(-c3ccco3)o2)CC1(Cl)Cl
InChIInChI=1S/C12H10Cl2N2O4/c1-11(6-12(11,13)14)10(17)19-5-8-15-16-9(20-8)7-3-2-4-18-7/h2-4H,5-6H2,1H3/t11-/m0/s1
InChIKeyNWVDPRQCLVEIHW-NSHDSACASA-N
XLogP2.96
TPSA78.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.13
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-hydroxybenzoate
CID 7797636
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615694
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl thiophene-2-carboxylate
CID 8630987
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-bromofuran-2-carboxylate
CID 8014045
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-phenylpropanoate
CID 7958020
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-phenoxyacetate
CID 7980221
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(2-nitrophenyl)acetate
CID 8765731
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 4-(trifluoromethyl)benzoate
CID 7838320
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 3-(4-methylphenoxy)propanoate
CID 9139477
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2,3,4-trimethoxybenzoate
CID 8610388
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 2-(4-ethylphenoxy)acetate
CID 9272371
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554956

Frequently Asked Questions

What is the IUPAC name of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 9454493) is [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@@]1(C(=O)OCc2nnc(-c3ccco3)o2)CC1(Cl)Cl.
What is the InChIKey of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is NWVDPRQCLVEIHW-NSHDSACASA-N. The full InChI is InChI=1S/C12H10Cl2N2O4/c1-11(6-12(11,13)14)10(17)19-5-8-15-16-9(20-8)7-3-2-4-18-7/h2-4H,5-6H2,1H3/t11-/m0/s1.
What are the key properties of [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 317.13 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 9454493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).