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

C12H14N4O4 — CID 104784397

IUPAC1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nc(CC(C)N)no1
InChIInChI=1S/C12H14N4O4/c1-7(13)5-11-14-12(20-15-11)9-4-3-8(16(17)18)6-10(9)19-2/h3-4,6-7H,5,13H2,1-2H3
InChIKeyGOROHTGJNQAKCR-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.54
Rot. Bonds5

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

1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (PubChem CID 104784397) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.

Molecular Properties

Compound Name1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
PubChem CID104784397
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
SMILESCOc1cc([N+](=O)[O-])ccc1-c1nc(CC(C)N)no1
InChIInChI=1S/C12H14N4O4/c1-7(13)5-11-14-12(20-15-11)9-4-3-8(16(17)18)6-10(9)19-2/h3-4,6-7H,5,13H2,1-2H3
InChIKeyGOROHTGJNQAKCR-UHFFFAOYSA-N
XLogP1.54
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.54
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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Related Compounds

3-(chloromethyl)-5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole
CID 113452634
5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104784413
1-[5-(2-chloro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120868448
1-[5-(2-fluoro-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 120865521
1-[5-(2,5-difluoro-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 107122762
2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 61412440
1-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 62647161
1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784684
1-[5-(2,4-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 55101679
5-(2-methoxy-4-nitrophenyl)-4-methyl-1,2-oxazol-3-amine
CID 113452774
N-[[5-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 62344160
N-ethyl-1-[5-(2-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 104784686

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The IUPAC name of 1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine (CID 104784397) is 1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine.
What is the SMILES notation for 1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The canonical SMILES for 1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is COc1cc([N+](=O)[O-])ccc1-c1nc(CC(C)N)no1.
What is the InChIKey of 1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
The InChIKey is GOROHTGJNQAKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-7(13)5-11-14-12(20-15-11)9-4-3-8(16(17)18)6-10(9)19-2/h3-4,6-7H,5,13H2,1-2H3.
What are the key properties of 1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine?
1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine has a molecular weight of 278.27 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine is sourced from PubChem (CID 104784397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).