2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole

C16H12ClN3O4 — CID 9040318

IUPAC2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)o2)c(C)o1
InChIInChI=1S/C16H12ClN3O4/c1-9-7-13(10(2)23-9)15-18-19-16(24-15)14(17)8-11-3-5-12(6-4-11)20(21)22/h3-8H,1-2H3/b14-8-
InChIKeyUYPOGSBPZHEIMG-ZSOIEALJSA-N
MW345.74 g/mol
LogP4.59
Rot. Bonds4

About 2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole

2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole (PubChem CID 9040318) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is 2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
PubChem CID9040318
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)o2)c(C)o1
InChIInChI=1S/C16H12ClN3O4/c1-9-7-13(10(2)23-9)15-18-19-16(24-15)14(17)8-11-3-5-12(6-4-11)20(21)22/h3-8H,1-2H3/b14-8-
InChIKeyUYPOGSBPZHEIMG-ZSOIEALJSA-N
XLogP4.59
TPSA95.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031723
2-[(Z)-1-chloro-2-(3,5-dimethoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031909
2-[(Z)-1-chloro-2-(3-ethoxy-4-methoxyphenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031864
2-[(Z)-1-chloro-2-(4-propoxyphenyl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9031554
5-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 9034299
N-[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3369019
(Z)-N-[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 16854177
4-[1-chloro-2-(4-nitrophenyl)ethenyl]benzenethiol
CID 54560648
2-[(Z)-1-chloro-2-(5-phenylthiophen-2-yl)ethenyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 9031578
1-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-4-nitrobenzene
CID 11299727
trimethyl-[(E)-2-(4-nitrophenyl)ethenyl]silane
CID 13196779
(E)-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-(4-nitrophenyl)prop-2-enoate
CID 8706532

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole (CID 9040318) is 2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole is Cc1cc(-c2nnc(/C(Cl)=C/c3ccc([N+](=O)[O-])cc3)o2)c(C)o1.
What is the InChIKey of 2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
The InChIKey is UYPOGSBPZHEIMG-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-9-7-13(10(2)23-9)15-18-19-16(24-15)14(17)8-11-3-5-12(6-4-11)20(21)22/h3-8H,1-2H3/b14-8-.
What are the key properties of 2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole?
2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole has a molecular weight of 345.74 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(2,5-dimethylfuran-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 9040318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).