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

C12H14N4O4 — CID 63348822

IUPAC1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCOCC(N)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C12H14N4O4/c1-19-7-9(13)6-11-14-12(15-20-11)8-2-4-10(5-3-8)16(17)18/h2-5,9H,6-7,13H2,1H3
InChIKeyRZZGEKOQQMKFSS-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.16
Rot. Bonds6

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

1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (PubChem CID 63348822) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.

Molecular Properties

Compound Name1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
PubChem CID63348822
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
SMILESCOCC(N)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C12H14N4O4/c1-19-7-9(13)6-11-14-12(15-20-11)8-2-4-10(5-3-8)16(17)18/h2-5,9H,6-7,13H2,1H3
InChIKeyRZZGEKOQQMKFSS-UHFFFAOYSA-N
XLogP1.16
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The IUPAC name of 1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine (CID 63348822) is 1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine.
What is the SMILES notation for 1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The canonical SMILES for 1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is COCC(N)Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
The InChIKey is RZZGEKOQQMKFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-19-7-9(13)6-11-14-12(15-20-11)8-2-4-10(5-3-8)16(17)18/h2-5,9H,6-7,13H2,1H3.
What are the key properties of 1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine?
1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine has a molecular weight of 278.27 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine is sourced from PubChem (CID 63348822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).