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

C12H14N4O3 — CID 62137203

IUPACN-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2c(C)cccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H14N4O3/c1-3-13-7-10-14-15-12(19-10)11-8(2)5-4-6-9(11)16(17)18/h4-6,13H,3,7H2,1-2H3
InChIKeyNBIYXWZHOYUTRM-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.06
Rot. Bonds5

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

N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (PubChem CID 62137203) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
PubChem CID62137203
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC NameN-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(-c2c(C)cccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H14N4O3/c1-3-13-7-10-14-15-12(19-10)11-8(2)5-4-6-9(11)16(17)18/h4-6,13H,3,7H2,1-2H3
InChIKeyNBIYXWZHOYUTRM-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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

N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62138133
N-ethyl-2-[5-(2-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62162907
N-[[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62139036
N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65183933
1-[5-(2,6-difluoro-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylmethanamine
CID 79773488
2-(2-chloroethyl)-5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazole
CID 63658550
3-[5-(2-chloro-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 63659870
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-ethyl-3-[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 62137793
N-[[5-(3-methyl-2-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-2-amine
CID 62137041
N-[[5-(2-methyl-5-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137568
3-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61324872

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine (CID 62137203) is N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(-c2c(C)cccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
The InChIKey is NBIYXWZHOYUTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-13-7-10-14-15-12(19-10)11-8(2)5-4-6-9(11)16(17)18/h4-6,13H,3,7H2,1-2H3.
What are the key properties of N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine?
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine has a molecular weight of 262.27 g/mol, XLogP of 2.06, 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]ethanamine is sourced from PubChem (CID 62137203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).