2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole

C17H10ClN3O5 — CID 7464926

IUPAC2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESCc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1-c1nnc(-c2ccco2)o1
InChIInChI=1S/C17H10ClN3O5/c1-9-12(16-19-20-17(26-16)14-3-2-6-24-14)8-15(25-9)11-5-4-10(18)7-13(11)21(22)23/h2-8H,1H3
InChIKeyDHFRAALFDNCASI-UHFFFAOYSA-N
MW371.74 g/mol
LogP5.13
Rot. Bonds4

About 2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole

2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole (PubChem CID 7464926) has the molecular formula C17H10ClN3O5 and a molecular weight of 371.74 g/mol. Its IUPAC name is 2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole
PubChem CID7464926
Molecular FormulaC17H10ClN3O5
Molecular Weight371.74 g/mol
Exact Mass371.03
IUPAC Name2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESCc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1-c1nnc(-c2ccco2)o1
InChIInChI=1S/C17H10ClN3O5/c1-9-12(16-19-20-17(26-16)14-3-2-6-24-14)8-15(25-9)11-5-4-10(18)7-13(11)21(22)23/h2-8H,1H3
InChIKeyDHFRAALFDNCASI-UHFFFAOYSA-N
XLogP5.13
TPSA108.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.74
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-carboxylic acid
CID 17015024
2-(2,5-dimethylfuran-3-yl)-5-(furan-2-yl)-1,3,4-oxadiazole
CID 45098138
5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 43148001
ethyl 5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960762
2-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55044064
2-(4-chloro-2-nitrophenyl)-5-ethylfuran
CID 121010413
5-(4-chloro-2-nitrophenyl)-1-methyltetrazole
CID 117063952
4-(furan-2-yl)-3-nitrophenol
CID 168528827
5-(4-chloro-2-nitrophenyl)-N-(2-ethylphenyl)-2-methylfuran-3-carboxamide
CID 7464341
1-[5-(4-chloro-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 62859116
3-(furan-2-yl)-4-methyl-5-nitrobenzamide
CID 168526052
5-chloro-N-[5-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-2-methylbenzamide
CID 148562905

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole (CID 7464926) is 2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole is Cc1oc(-c2ccc(Cl)cc2[N+](=O)[O-])cc1-c1nnc(-c2ccco2)o1.
What is the InChIKey of 2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole?
The InChIKey is DHFRAALFDNCASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3O5/c1-9-12(16-19-20-17(26-16)14-3-2-6-24-14)8-15(25-9)11-5-4-10(18)7-13(11)21(22)23/h2-8H,1H3.
What are the key properties of 2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole?
2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole has a molecular weight of 371.74 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chloro-2-nitrophenyl)-2-methylfuran-3-yl]-5-(furan-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 7464926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).