[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate

C20H13N3O5 — CID 7980561

IUPAC[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2ccccc2c1
InChIInChI=1S/C20H13N3O5/c24-20(16-6-5-13-3-1-2-4-15(13)11-16)27-12-18-21-22-19(28-18)14-7-9-17(10-8-14)23(25)26/h1-11H,12H2
InChIKeyDFGCJGMKOTYCDQ-UHFFFAOYSA-N
MW375.34 g/mol
LogP4.16
Rot. Bonds5

About [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate (PubChem CID 7980561) has the molecular formula C20H13N3O5 and a molecular weight of 375.34 g/mol. Its IUPAC name is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate.

Molecular Properties

Compound Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
PubChem CID7980561
Molecular FormulaC20H13N3O5
Molecular Weight375.34 g/mol
Exact Mass375.09
IUPAC Name[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate
SMILESO=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2ccccc2c1
InChIInChI=1S/C20H13N3O5/c24-20(16-6-5-13-3-1-2-4-15(13)11-16)27-12-18-21-22-19(28-18)14-7-9-17(10-8-14)23(25)26/h1-11H,12H2
InChIKeyDFGCJGMKOTYCDQ-UHFFFAOYSA-N
XLogP4.16
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.34
LogP ≤ 54.16
H-Bond Donors ≤ 50
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

[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-formylbenzoate
CID 7669153
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-propan-2-yloxybenzoate
CID 7193284
(4-nitrophenyl)methyl naphthalene-2-carboxylate
CID 2507538
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(difluoromethoxy)-3-methoxybenzoate
CID 4785380
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-phenylquinoline-4-carboxylate
CID 35779220
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(ethylsulfamoyl)benzoate
CID 55475604
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(ethylsulfamoyl)benzoate
CID 55475359
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(propylsulfonylamino)benzoate
CID 55552511
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-methoxyethylamino)-3-nitrobenzoate
CID 55403913
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4796763
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 55442211
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 55309780

Frequently Asked Questions

What is the IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate?
The IUPAC name of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate (CID 7980561) is [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate.
What is the SMILES notation for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate?
The canonical SMILES for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate is O=C(OCc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2ccccc2c1.
What is the InChIKey of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate?
The InChIKey is DFGCJGMKOTYCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N3O5/c24-20(16-6-5-13-3-1-2-4-15(13)11-16)27-12-18-21-22-19(28-18)14-7-9-17(10-8-14)23(25)26/h1-11H,12H2.
What are the key properties of [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate?
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate has a molecular weight of 375.34 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-2-carboxylate is sourced from PubChem (CID 7980561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).