5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one

C10H9N3O6 — CID 51063963

IUPAC5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
SMILESCOc1cc(-c2n[nH]c(=O)o2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H9N3O6/c1-17-7-3-5(9-11-12-10(14)19-9)6(13(15)16)4-8(7)18-2/h3-4H,1-2H3,(H,12,14)
InChIKeyZORQHIPFXRZXSX-UHFFFAOYSA-N
MW267.20 g/mol
LogP0.96
Rot. Bonds4

About 5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one

5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 51063963) has the molecular formula C10H9N3O6 and a molecular weight of 267.20 g/mol. Its IUPAC name is 5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
PubChem CID51063963
Molecular FormulaC10H9N3O6
Molecular Weight267.20 g/mol
Exact Mass267.05
IUPAC Name5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one
SMILESCOc1cc(-c2n[nH]c(=O)o2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H9N3O6/c1-17-7-3-5(9-11-12-10(14)19-9)6(13(15)16)4-8(7)18-2/h3-4H,1-2H3,(H,12,14)
InChIKeyZORQHIPFXRZXSX-UHFFFAOYSA-N
XLogP0.96
TPSA120.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.20
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6906569
((Nitroveratryl)oxy)chlorocarbamate
CID 3084878
1-(4,5-Dimethoxy-2-nitrophenyl)diazoethane
CID 196727
1,2-Dimethoxy-4-(methoxymethyl)-5-nitrobenzene
CID 2226987
3,4-Dimethoxy-6-nitrobenzylcarbamate
CID 21930907
(4,5-Dimethoxy-2-nitrophenyl)methyl formate
CID 22237785
4,5-Dimethoxy-2-nitrobenzyl acetate
CID 22947692
methyl 8-[(2E)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]hydrazinyl]-8-oxooctanoate
CID 23807492
[(6-Nitro-1,3-benzodioxol-5-yl)methylideneamino]urea
CID 2364424
3-(4,5-Dimethoxy-2-nitrophenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
CID 71474891
1-(4,5-Dimethoxy-2-nitrophenyl)propyl nitrate
CID 129803896
1-(6-Nitro-3,4-dimethoxyphenyl)ethyl nitrate
CID 129806224

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one (CID 51063963) is 5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one is COc1cc(-c2n[nH]c(=O)o2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ZORQHIPFXRZXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O6/c1-17-7-3-5(9-11-12-10(14)19-9)6(13(15)16)4-8(7)18-2/h3-4H,1-2H3,(H,12,14).
What are the key properties of 5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one?
5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one has a molecular weight of 267.20 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethoxy-2-nitrophenyl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 51063963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).