2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline

C16H15N5O3 — CID 46263676

IUPAC2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline
SMILESCC(C)Nc1ccc(-c2noc(-c3cccnc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3/c1-10(2)18-13-6-5-11(8-14(13)21(22)23)15-19-16(24-20-15)12-4-3-7-17-9-12/h3-10,18H,1-2H3
InChIKeyWTQMALJJSANBSR-UHFFFAOYSA-N
MW325.33 g/mol
LogP3.53
Rot. Bonds5

About 2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline

2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline (PubChem CID 46263676) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline.

Molecular Properties

Compound Name2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline
PubChem CID46263676
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline
SMILESCC(C)Nc1ccc(-c2noc(-c3cccnc3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N5O3/c1-10(2)18-13-6-5-11(8-14(13)21(22)23)15-19-16(24-20-15)12-4-3-7-17-9-12/h3-10,18H,1-2H3
InChIKeyWTQMALJJSANBSR-UHFFFAOYSA-N
XLogP3.53
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 53.53
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 2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline?
The IUPAC name of 2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline (CID 46263676) is 2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline.
What is the SMILES notation for 2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline?
The canonical SMILES for 2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline is CC(C)Nc1ccc(-c2noc(-c3cccnc3)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline?
The InChIKey is WTQMALJJSANBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-10(2)18-13-6-5-11(8-14(13)21(22)23)15-19-16(24-20-15)12-4-3-7-17-9-12/h3-10,18H,1-2H3.
What are the key properties of 2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline?
2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline has a molecular weight of 325.33 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-propan-2-yl-4-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)aniline is sourced from PubChem (CID 46263676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).