3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine

C10H10N4O3 — CID 75498185

IUPAC3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine
SMILESCc1noc(NCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H10N4O3/c1-7-12-10(17-13-7)11-6-8-2-4-9(5-3-8)14(15)16/h2-5H,6H2,1H3,(H,11,12,13)
InChIKeyJATRFBLCKHWOAM-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.90
Rot. Bonds4

About 3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine

3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine (PubChem CID 75498185) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine
PubChem CID75498185
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine
SMILESCc1noc(NCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C10H10N4O3/c1-7-12-10(17-13-7)11-6-8-2-4-9(5-3-8)14(15)16/h2-5H,6H2,1H3,(H,11,12,13)
InChIKeyJATRFBLCKHWOAM-UHFFFAOYSA-N
XLogP1.90
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.90
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

4-[[(3-methyl-1,2,4-oxadiazol-5-yl)amino]methyl]phenol
CID 106659974
N-[(4-fluoro-3-methylphenyl)methyl]-3-methyl-1,2,4-oxadiazol-5-amine
CID 115777296
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
2-methyl-6-[(4-nitrophenyl)methylamino]pyridine-4-carbonitrile
CID 114769705
2-[(3-methyl-1,2,4-oxadiazol-5-yl)oxy]-N-(4-nitrophenyl)acetamide
CID 56783313
5-bromo-6-methyl-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 103934170
6-bromo-2-methyl-N-[(4-nitrophenyl)methyl]pyridin-3-amine
CID 104599960
3-methyl-4-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 60876177
3-(4-nitrophenyl)-N-propyl-1,2,4-oxadiazol-5-amine
CID 62594488
2-chloro-N-(3-methyl-1,2,4-oxadiazol-5-yl)-5-nitrobenzamide
CID 113234585
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine?
The IUPAC name of 3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine (CID 75498185) is 3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine?
The canonical SMILES for 3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine is Cc1noc(NCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine?
The InChIKey is JATRFBLCKHWOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-7-12-10(17-13-7)11-6-8-2-4-9(5-3-8)14(15)16/h2-5H,6H2,1H3,(H,11,12,13).
What are the key properties of 3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine?
3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine has a molecular weight of 234.22 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-nitrophenyl)methyl]-1,2,4-oxadiazol-5-amine is sourced from PubChem (CID 75498185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).