5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole

C12H12ClN3O4 — CID 48838453

IUPAC5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(COc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12ClN3O4/c1-7(2)12-14-11(20-15-12)6-19-10-5-8(13)3-4-9(10)16(17)18/h3-5,7H,6H2,1-2H3
InChIKeyLYPJHLODQVNMLY-UHFFFAOYSA-N
MW297.70 g/mol
LogP3.33
Rot. Bonds5

About 5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole

5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole (PubChem CID 48838453) has the molecular formula C12H12ClN3O4 and a molecular weight of 297.70 g/mol. Its IUPAC name is 5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
PubChem CID48838453
Molecular FormulaC12H12ClN3O4
Molecular Weight297.70 g/mol
Exact Mass297.05
IUPAC Name5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1noc(COc2cc(Cl)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H12ClN3O4/c1-7(2)12-14-11(20-15-12)6-19-10-5-8(13)3-4-9(10)16(17)18/h3-5,7H,6H2,1-2H3
InChIKeyLYPJHLODQVNMLY-UHFFFAOYSA-N
XLogP3.33
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 53.33
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'}

Analyze 5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(5-chloro-2-nitrophenoxy)methyl]-3-ethyl-1,2,4-oxadiazole
CID 78976887
5-[(2-fluoro-4-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 47214141
3-[(5-chloro-2-nitrophenoxy)methyl]-5-propyl-1,2,4-oxadiazole
CID 78953146
5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 61379423
3-[(5-chloro-2-nitrophenoxy)methyl]-5-cyclopropyl-1,2,4-oxadiazole
CID 48838162
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
3-ethyl-5-[(5-fluoro-2-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 112724029
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methoxy]-4-nitrobenzaldehyde
CID 62116418
3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
CID 115002720
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
5-chloro-6-[(5-chloro-2-nitrophenoxy)methyl]pyridin-2-amine
CID 62886176

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole (CID 48838453) is 5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole is CC(C)c1noc(COc2cc(Cl)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is LYPJHLODQVNMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O4/c1-7(2)12-14-11(20-15-12)6-19-10-5-8(13)3-4-9(10)16(17)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole?
5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 297.70 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-nitrophenoxy)methyl]-3-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 48838453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).