5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one

C15H11N3O5 — CID 172698949

IUPAC5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)o1
InChIInChI=1S/C15H11N3O5/c19-15-17-16-14(23-15)11-6-7-12(18(20)21)13(8-11)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,19)
InChIKeyCRXMDWOXOQNMGG-UHFFFAOYSA-N
MW313.27 g/mol
LogP2.52
Rot. Bonds5

About 5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one

5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one (PubChem CID 172698949) has the molecular formula C15H11N3O5 and a molecular weight of 313.27 g/mol. Its IUPAC name is 5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one
PubChem CID172698949
Molecular FormulaC15H11N3O5
Molecular Weight313.27 g/mol
Exact Mass313.07
IUPAC Name5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one
SMILESO=c1[nH]nc(-c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)o1
InChIInChI=1S/C15H11N3O5/c19-15-17-16-14(23-15)11-6-7-12(18(20)21)13(8-11)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,19)
InChIKeyCRXMDWOXOQNMGG-UHFFFAOYSA-N
XLogP2.52
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
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

5-(4-amino-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one
CID 167126250
1-nitro-2-phenylmethoxy-4-(trifluoromethyl)benzene
CID 15054011
2-(4-nitro-3-phenylmethoxyphenyl)acetyl chloride
CID 54561819
3-(3-nitro-4-phenylmethoxyphenyl)-1,2-oxazol-5-amine
CID 3806355
N,N-dimethyl-2,4-dinitro-5-phenylmethoxyaniline
CID 3356129
(4-nitro-3-phenylmethoxyphenyl) benzenecarboperoxoate
CID 150277979
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
3-nitro-6-phenylmethoxy-1H-pyridin-2-one
CID 167456501
1-nitro-2-phenylmethoxy-4-[4-(trifluoromethyl)phenoxy]benzene
CID 142715940
3,3,6,6-tetramethyl-9-(4-nitro-3-phenylmethoxyphenyl)-2,4,4a,5,7,8a-hexahydroacridine-1,8-dione
CID 57078971
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one (CID 172698949) is 5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one is O=c1[nH]nc(-c2ccc([N+](=O)[O-])c(OCc3ccccc3)c2)o1.
What is the InChIKey of 5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one?
The InChIKey is CRXMDWOXOQNMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O5/c19-15-17-16-14(23-15)11-6-7-12(18(20)21)13(8-11)22-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,19).
What are the key properties of 5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one?
5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one has a molecular weight of 313.27 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitro-3-phenylmethoxyphenyl)-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 172698949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).