butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate

C13H13N3O5 — CID 2739028

IUPACbutyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCOC(=O)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H13N3O5/c1-2-3-8-20-13(17)12-15-14-11(21-12)9-4-6-10(7-5-9)16(18)19/h4-7H,2-3,8H2,1H3
InChIKeyZHLQREBWNKAVNC-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.60
Rot. Bonds6

About butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate

butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate (PubChem CID 2739028) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
PubChem CID2739028
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Namebutyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
SMILESCCCCOC(=O)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C13H13N3O5/c1-2-3-8-20-13(17)12-15-14-11(21-12)9-4-6-10(7-5-9)16(18)19/h4-7H,2-3,8H2,1H3
InChIKeyZHLQREBWNKAVNC-UHFFFAOYSA-N
XLogP2.60
TPSA108.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N'-hydroxy-5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboximidamide
CID 136799712
2-(4-nitrophenyl)-5-[4-[8-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]octoxy]phenyl]-1,3,4-oxadiazole
CID 177495649
2-(4-nitrophenyl)-5-(3,4,5-tridodecoxyphenyl)-1,3,4-oxadiazole
CID 42612577
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7146997
ethyl 5-(3-fluoro-5-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 115960745
ethyl 5-(4-ethylphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685410
ethyl 5-(4-aminophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 70211595
2-butoxyethyl 4-nitrobenzoate
CID 3018330
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] butanoate
CID 7696372
2-[(Z)-1-chloro-2-(4-nitrophenyl)ethenyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 9031723
[(1R)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-(4-butylphenyl)acetate
CID 8835503
butyl N-(4-nitrophenyl)carbamate
CID 522878

Frequently Asked Questions

What is the IUPAC name of butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The IUPAC name of butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate (CID 2739028) is butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate.
What is the SMILES notation for butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The canonical SMILES for butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate is CCCCOC(=O)c1nnc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
The InChIKey is ZHLQREBWNKAVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-3-8-20-13(17)12-15-14-11(21-12)9-4-6-10(7-5-9)16(18)19/h4-7H,2-3,8H2,1H3.
What are the key properties of butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate?
butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate has a molecular weight of 291.26 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(4-nitrophenyl)-1,3,4-oxadiazole-2-carboxylate is sourced from PubChem (CID 2739028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).