1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

C12H14Cl2N4O3 — CID 120866559

IUPAC1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cccc(Cl)c2[N+](=O)[O-])n1.Cl
InChIInChI=1S/C12H13ClN4O3.ClH/c1-7(14-2)6-10-15-12(20-16-10)8-4-3-5-9(13)11(8)17(18)19;/h3-5,7,14H,6H2,1-2H3;1H
InChIKeyIGKXXDDRPIYERT-UHFFFAOYSA-N
MW333.18 g/mol
LogP2.87
Rot. Bonds5

About 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride

1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (PubChem CID 120866559) has the molecular formula C12H14Cl2N4O3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
PubChem CID120866559
Molecular FormulaC12H14Cl2N4O3
Molecular Weight333.18 g/mol
Exact Mass332.04
IUPAC Name1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
SMILESCNC(C)Cc1noc(-c2cccc(Cl)c2[N+](=O)[O-])n1.Cl
InChIInChI=1S/C12H13ClN4O3.ClH/c1-7(14-2)6-10-15-12(20-16-10)8-4-3-5-9(13)11(8)17(18)19;/h3-5,7,14H,6H2,1-2H3;1H
InChIKeyIGKXXDDRPIYERT-UHFFFAOYSA-N
XLogP2.87
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 52.87
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

1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868448
1-[5-(5-fluoro-3-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868947
1-[5-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120867655
1-[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865521
4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride
CID 120866008
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868499
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120860795
N-methyl-1-[5-(2-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 120867072
N-methyl-1-[5-(2-propylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine;hydrochloride
CID 120867452
1-[5-(2-iodo-5-methylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120867055
3-methyl-N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]phenyl]benzamide;hydrochloride
CID 120869013
N-tert-butyl-4-chloro-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 120867178

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The IUPAC name of 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride (CID 120866559) is 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride.
What is the SMILES notation for 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The canonical SMILES for 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is CNC(C)Cc1noc(-c2cccc(Cl)c2[N+](=O)[O-])n1.Cl.
What is the InChIKey of 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
The InChIKey is IGKXXDDRPIYERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3.ClH/c1-7(14-2)6-10-15-12(20-16-10)8-4-3-5-9(13)11(8)17(18)19;/h3-5,7,14H,6H2,1-2H3;1H.
What are the key properties of 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride?
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride has a molecular weight of 333.18 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride is sourced from PubChem (CID 120866559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).