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

C12H13ClN4O3 — CID 120868448

IUPAC1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(-c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H13ClN4O3/c1-7(14-2)5-11-15-12(20-16-11)9-4-3-8(17(18)19)6-10(9)13/h3-4,6-7,14H,5H2,1-2H3
InChIKeyJESVKBLDHVPPGD-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.45
Rot. Bonds5

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

1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (PubChem CID 120868448) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
PubChem CID120868448
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
SMILESCNC(C)Cc1noc(-c2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H13ClN4O3/c1-7(14-2)5-11-15-12(20-16-11)9-4-3-8(17(18)19)6-10(9)13/h3-4,6-7,14H,5H2,1-2H3
InChIKeyJESVKBLDHVPPGD-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 ≤ 500296.71
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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Related Compounds

1-[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865521
1-[5-(3-chloro-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120866559
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104784397
1-[5-(5-fluoro-3-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868947
4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride
CID 120866008
N-tert-butyl-4-chloro-3-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 120867178
N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62344160
3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole
CID 113452634
1-[5-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine;hydrochloride
CID 120868499
1-[5-[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868762
N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide
CID 120868800
N-[2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-nitrobenzenesulfonamide;hydrochloride
CID 120868799

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The IUPAC name of 1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine (CID 120868448) is 1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine.
What is the SMILES notation for 1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The canonical SMILES for 1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is CNC(C)Cc1noc(-c2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
The InChIKey is JESVKBLDHVPPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-7(14-2)5-11-15-12(20-16-11)9-4-3-8(17(18)19)6-10(9)13/h3-4,6-7,14H,5H2,1-2H3.
What are the key properties of 1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine?
1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine has a molecular weight of 296.71 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 1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine is sourced from PubChem (CID 120868448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).