N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine

C11H12N4O3 — CID 25312602

IUPACN,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCN(C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H12N4O3/c1-14(2)7-10-12-11(13-18-10)8-3-5-9(6-4-8)15(16)17/h3-6H,7H2,1-2H3
InChIKeyCEQVOOGLHNALOH-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.71
Rot. Bonds4

About N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine

N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 25312602) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID25312602
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC NameN,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCN(C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C11H12N4O3/c1-14(2)7-10-12-11(13-18-10)8-3-5-9(6-4-8)15(16)17/h3-6H,7H2,1-2H3
InChIKeyCEQVOOGLHNALOH-UHFFFAOYSA-N
XLogP1.71
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine (CID 25312602) is N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine is CN(C)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is CEQVOOGLHNALOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-14(2)7-10-12-11(13-18-10)8-3-5-9(6-4-8)15(16)17/h3-6H,7H2,1-2H3.
What are the key properties of N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine?
N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 248.24 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 25312602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).