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

C10H8ClN3O4 — CID 79484247

IUPAC2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(COc2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C10H8ClN3O4/c1-6-12-13-10(18-6)5-17-9-4-7(14(15)16)2-3-8(9)11/h2-4H,5H2,1H3
InChIKeyDRQHACHYPBJKMX-UHFFFAOYSA-N
MW269.64 g/mol
LogP2.52
Rot. Bonds4

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

2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 79484247) has the molecular formula C10H8ClN3O4 and a molecular weight of 269.64 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole
PubChem CID79484247
Molecular FormulaC10H8ClN3O4
Molecular Weight269.64 g/mol
Exact Mass269.02
IUPAC Name2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(COc2cc([N+](=O)[O-])ccc2Cl)o1
InChIInChI=1S/C10H8ClN3O4/c1-6-12-13-10(18-6)5-17-9-4-7(14(15)16)2-3-8(9)11/h2-4H,5H2,1H3
InChIKeyDRQHACHYPBJKMX-UHFFFAOYSA-N
XLogP2.52
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.64
LogP ≤ 52.52
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

1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
2-chloro-5-[(2-chloro-5-nitrophenoxy)methyl]-1,3-thiazole
CID 79764621
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
6-chloro-4-methyl-7-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]chromen-2-one
CID 38896678
3,6-dichloro-2-[(2-methyl-5-nitrophenoxy)methyl]pyridine
CID 62886670
5-bromo-2-[(2-chloro-5-nitrophenoxy)methyl]pyridine
CID 113455750
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
1-(2-chloro-5-nitrophenoxy)pentan-2-one
CID 63990783
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985
2-chloro-6-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]benzaldehyde
CID 54919221
3-[(2-chloro-5-nitrophenoxy)methyl]aniline
CID 114308462
(1S)-1-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890472

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole (CID 79484247) is 2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(COc2cc([N+](=O)[O-])ccc2Cl)o1.
What is the InChIKey of 2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is DRQHACHYPBJKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O4/c1-6-12-13-10(18-6)5-17-9-4-7(14(15)16)2-3-8(9)11/h2-4H,5H2,1H3.
What are the key properties of 2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole?
2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 269.64 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenoxy)methyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 79484247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).