3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole

C15H18ClN5O4 — CID 2942970

IUPAC3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H18ClN5O4/c1-11-15(18-25-17-11)24-9-8-19-4-6-20(7-5-19)14-3-2-12(21(22)23)10-13(14)16/h2-3,10H,4-9H2,1H3
InChIKeyFYURIJKPFDWVIL-UHFFFAOYSA-N
MW367.79 g/mol
LogP2.14
Rot. Bonds6

About 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole

3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole (PubChem CID 2942970) has the molecular formula C15H18ClN5O4 and a molecular weight of 367.79 g/mol. Its IUPAC name is 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole
PubChem CID2942970
Molecular FormulaC15H18ClN5O4
Molecular Weight367.79 g/mol
Exact Mass367.10
IUPAC Name3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole
SMILESCc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C15H18ClN5O4/c1-11-15(18-25-17-11)24-9-8-19-4-6-20(7-5-19)14-3-2-12(21(22)23)10-13(14)16/h2-3,10H,4-9H2,1H3
InChIKeyFYURIJKPFDWVIL-UHFFFAOYSA-N
XLogP2.14
TPSA97.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.79
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-phenyl-1,2,5-oxadiazole
CID 2855584
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
3-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]propan-1-ol
CID 47091000
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
3-methyl-4-[2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
CID 7060025
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
3-methyl-4-[2-[4-(2-nitrophenyl)piperazin-1-ium-1-yl]ethoxy]-1,2,5-oxadiazole
CID 7319779
1-(2-chloro-4-nitrophenyl)-4-(2,3-dibromopropyl)piperazine
CID 121004264
1-(2-chloro-4-nitrophenyl)-4-methylsulfonylpiperazine
CID 2855626
5-[1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethyl]-3-methyl-1,2,4-oxadiazole
CID 133281461
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845
4-nitro-1,8-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 600712

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole?
The IUPAC name of 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole (CID 2942970) is 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole.
What is the SMILES notation for 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole?
The canonical SMILES for 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole is Cc1nonc1OCCN1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole?
The InChIKey is FYURIJKPFDWVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O4/c1-11-15(18-25-17-11)24-9-8-19-4-6-20(7-5-19)14-3-2-12(21(22)23)10-13(14)16/h2-3,10H,4-9H2,1H3.
What are the key properties of 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole?
3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole has a molecular weight of 367.79 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethoxy]-4-methyl-1,2,5-oxadiazole is sourced from PubChem (CID 2942970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).