3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole

C10H8ClN3O4 — CID 113452634

IUPAC3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nc(CCl)no1
InChIInChI=1S/C10H8ClN3O4/c1-17-8-4-6(14(15)16)2-3-7(8)10-12-9(5-11)13-18-10/h2-4H,5H2,1H3
InChIKeyJGGCEYPNAOHWKP-UHFFFAOYSA-N
MW269.64 g/mol
LogP2.39
Rot. Bonds4

About 3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole

3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole (PubChem CID 113452634) has the molecular formula C10H8ClN3O4 and a molecular weight of 269.64 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole
PubChem CID113452634
Molecular FormulaC10H8ClN3O4
Molecular Weight269.64 g/mol
Exact Mass269.02
IUPAC Name3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nc(CCl)no1
InChIInChI=1S/C10H8ClN3O4/c1-17-8-4-6(14(15)16)2-3-7(8)10-12-9(5-11)13-18-10/h2-4H,5H2,1H3
InChIKeyJGGCEYPNAOHWKP-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397
5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104784413
2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 61412440
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 104784672
1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868448
5-(2-methoxy-4-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 113452774
3-(tert-butylsulfonylmethyl)-5-[2-(4-methoxyphenoxy)-5-nitrophenyl]-1,2,4-oxadiazole
CID 2742737
N-[[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62341381
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784684
5-(2-bromo-5-methoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941934
1-[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865521
dichloromethane;2-methoxy-4-nitrophenol
CID 141183892

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole (CID 113452634) is 3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole is COc1cc([N+](=O)[O-])ccc1-c1nc(CCl)no1.
What is the InChIKey of 3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole?
The InChIKey is JGGCEYPNAOHWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O4/c1-17-8-4-6(14(15)16)2-3-7(8)10-12-9(5-11)13-18-10/h2-4H,5H2,1H3.
What are the key properties of 3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole has a molecular weight of 269.64 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 113452634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).