3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine

C11H12N4O3 — CID 62594488

IUPAC3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
SMILESCCCNc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H12N4O3/c1-2-7-12-11-13-10(14-18-11)8-3-5-9(6-4-8)15(16)17/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeyQVBYLIWMMGVEIG-UHFFFAOYSA-N
MW248.24 g/mol
LogP2.47
Rot. Bonds5

About 3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine

3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine (PubChem CID 62594488) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
PubChem CID62594488
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
SMILESCCCNc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H12N4O3/c1-2-7-12-11-13-10(14-18-11)8-3-5-9(6-4-8)15(16)17/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeyQVBYLIWMMGVEIG-UHFFFAOYSA-N
XLogP2.47
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 52.47
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

3-(3-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55095768
3-(2-methyl-5-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 55096432
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
5-(4-methylphenyl)-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 702917
(1S)-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 93097128
3-(3-bromo-4-chlorophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 115568404
N-pentyl-3-phenyl-1,2,4-oxadiazol-5-amine
CID 122215897
N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine
CID 62595787
(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900008
3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine
CID 75498185
N-ethyl-3-(4-fluorophenyl)-1,2,4-oxadiazol-5-amine
CID 62594100
3-(4-nitrophenyl)-5-(3,4,5-triethoxyphenyl)-1,2,4-oxadiazole
CID 1295817

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine (CID 62594488) is 3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine is CCCNc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine?
The InChIKey is QVBYLIWMMGVEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-2-7-12-11-13-10(14-18-11)8-3-5-9(6-4-8)15(16)17/h3-6H,2,7H2,1H3,(H,12,13,14).
What are the key properties of 3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine?
3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine has a molecular weight of 248.24 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 62594488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).