2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline

C14H10N4O3 — CID 2797831

IUPAC2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C14H10N4O3/c15-12-7-2-1-6-11(12)14-16-13(17-21-14)9-4-3-5-10(8-9)18(19)20/h1-8H,15H2
InChIKeyKMHGXADXXCWKHX-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.89
Rot. Bonds3

About 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline

2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 2797831) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID2797831
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESNc1ccccc1-c1nc(-c2cccc([N+](=O)[O-])c2)no1
InChIInChI=1S/C14H10N4O3/c15-12-7-2-1-6-11(12)14-16-13(17-21-14)9-4-3-5-10(8-9)18(19)20/h1-8H,15H2
InChIKeyKMHGXADXXCWKHX-UHFFFAOYSA-N
XLogP2.89
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 2797831) is 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline is Nc1ccccc1-c1nc(-c2cccc([N+](=O)[O-])c2)no1.
What is the InChIKey of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is KMHGXADXXCWKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c15-12-7-2-1-6-11(12)14-16-13(17-21-14)9-4-3-5-10(8-9)18(19)20/h1-8H,15H2.
What are the key properties of 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline?
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 282.26 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 2797831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).