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

C13H16N4O4 — CID 104784380

IUPAC2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2ccc([N+](=O)[O-])c(OC)c2)n1
InChIInChI=1S/C13H16N4O4/c1-4-13(2,14)12-15-11(21-16-12)8-5-6-9(17(18)19)10(7-8)20-3/h5-7H,4,14H2,1-3H3
InChIKeyCZUYECZTDUHJHA-UHFFFAOYSA-N
MW292.30 g/mol
LogP2.24
Rot. Bonds5

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

2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (PubChem CID 104784380) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.

Molecular Properties

Compound Name2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
PubChem CID104784380
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
SMILESCCC(C)(N)c1noc(-c2ccc([N+](=O)[O-])c(OC)c2)n1
InChIInChI=1S/C13H16N4O4/c1-4-13(2,14)12-15-11(21-16-12)8-5-6-9(17(18)19)10(7-8)20-3/h5-7H,4,14H2,1-3H3
InChIKeyCZUYECZTDUHJHA-UHFFFAOYSA-N
XLogP2.24
TPSA117.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 52.24
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

2-[5-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61324669
3-[5-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 61326088
2-[5-(2,4-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61352493
5-(3-methoxy-4-nitrophenyl)-3-(1H-1,2,4-triazol-5-yl)-1,2,4-oxadiazole
CID 115619563
2-[5-(4-bromo-3-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 81307819
1-methoxy-2-[5-(2-methyl-6-nitrophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636560
2-[5-(3-fluoro-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636511
1-methoxy-2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636304
5-[3-(2-aminobutan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridin-2-one
CID 136710763
5-(4-chloro-3-nitrophenyl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 8895254
N-ethyl-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitroaniline
CID 46264912
2-[5-(1,3-dihydro-2-benzofuran-5-yl)-1,2,4-oxadiazol-3-yl]-1-methoxypropan-2-amine
CID 104636453

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The IUPAC name of 2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine (CID 104784380) is 2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine.
What is the SMILES notation for 2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The canonical SMILES for 2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is CCC(C)(N)c1noc(-c2ccc([N+](=O)[O-])c(OC)c2)n1.
What is the InChIKey of 2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
The InChIKey is CZUYECZTDUHJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-4-13(2,14)12-15-11(21-16-12)8-5-6-9(17(18)19)10(7-8)20-3/h5-7H,4,14H2,1-3H3.
What are the key properties of 2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine?
2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine has a molecular weight of 292.30 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methoxy-4-nitrophenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine is sourced from PubChem (CID 104784380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).