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

C12H14N4O3 — CID 62595787

IUPACN-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)CNc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H14N4O3/c1-8(2)7-13-12-14-11(15-19-12)9-4-3-5-10(6-9)16(17)18/h3-6,8H,7H2,1-2H3,(H,13,14,15)
InChIKeyJVZAZWWECMRPOW-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.71
Rot. Bonds5

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

N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine (PubChem CID 62595787) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine
PubChem CID62595787
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine
SMILESCC(C)CNc1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C12H14N4O3/c1-8(2)7-13-12-14-11(15-19-12)9-4-3-5-10(6-9)16(17)18/h3-6,8H,7H2,1-2H3,(H,13,14,15)
InChIKeyJVZAZWWECMRPOW-UHFFFAOYSA-N
XLogP2.71
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.71
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
N-methyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63348649
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 61264368
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
5-(4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 877489
2,3-dimethyl-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65261765
3-(2,6-dimethyl-4-pyridinyl)-N-(2-methylpropyl)-1,2,4-oxadiazol-5-amine
CID 107504477
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565243
[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl] propanoate
CID 174465650
(1S)-1-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103832310
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine?
The IUPAC name of N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine (CID 62595787) is N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine?
The canonical SMILES for N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine is CC(C)CNc1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine?
The InChIKey is JVZAZWWECMRPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-8(2)7-13-12-14-11(15-19-12)9-4-3-5-10(6-9)16(17)18/h3-6,8H,7H2,1-2H3,(H,13,14,15).
What are the key properties of N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine?
N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine has a molecular weight of 262.27 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-3-(3-nitrophenyl)-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 62595787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).