N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine

C13H16N4O3 — CID 62138133

IUPACN-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCc1cccc([N+](=O)[O-])c1-c1nnc(CNC(C)C)o1
InChIInChI=1S/C13H16N4O3/c1-8(2)14-7-11-15-16-13(20-11)12-9(3)5-4-6-10(12)17(18)19/h4-6,8,14H,7H2,1-3H3
InChIKeyCOKKBCZYNLVHQZ-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.45
Rot. Bonds5

About N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine

N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (PubChem CID 62138133) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
PubChem CID62138133
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
SMILESCc1cccc([N+](=O)[O-])c1-c1nnc(CNC(C)C)o1
InChIInChI=1S/C13H16N4O3/c1-8(2)14-7-11-15-16-13(20-11)12-9(3)5-4-6-10(12)17(18)19/h4-6,8,14H,7H2,1-3H3
InChIKeyCOKKBCZYNLVHQZ-UHFFFAOYSA-N
XLogP2.45
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine (CID 62138133) is N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is Cc1cccc([N+](=O)[O-])c1-c1nnc(CNC(C)C)o1.
What is the InChIKey of N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is COKKBCZYNLVHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-8(2)14-7-11-15-16-13(20-11)12-9(3)5-4-6-10(12)17(18)19/h4-6,8,14H,7H2,1-3H3.
What are the key properties of N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 276.30 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 62138133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).