4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride

C12H15ClFN5O3 — CID 120866008

IUPAC4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride
SMILESCNC(C)Cc1noc(-c2cc(F)cc([N+](=O)[O-])c2N)n1.Cl
InChIInChI=1S/C12H14FN5O3.ClH/c1-6(15-2)3-10-16-12(21-17-10)8-4-7(13)5-9(11(8)14)18(19)20;/h4-6,15H,3,14H2,1-2H3;1H
InChIKeyYORZUNYYPKKTNK-UHFFFAOYSA-N
MW331.74 g/mol
LogP1.94
Rot. Bonds5

About 4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride

4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride (PubChem CID 120866008) has the molecular formula C12H15ClFN5O3 and a molecular weight of 331.74 g/mol. Its IUPAC name is 4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride.

Molecular Properties

Compound Name4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride
PubChem CID120866008
Molecular FormulaC12H15ClFN5O3
Molecular Weight331.74 g/mol
Exact Mass331.08
IUPAC Name4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride
SMILESCNC(C)Cc1noc(-c2cc(F)cc([N+](=O)[O-])c2N)n1.Cl
InChIInChI=1S/C12H14FN5O3.ClH/c1-6(15-2)3-10-16-12(21-17-10)8-4-7(13)5-9(11(8)14)18(19)20;/h4-6,15H,3,14H2,1-2H3;1H
InChIKeyYORZUNYYPKKTNK-UHFFFAOYSA-N
XLogP1.94
TPSA120.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.74
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride?
The IUPAC name of 4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride (CID 120866008) is 4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride.
What is the SMILES notation for 4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride?
The canonical SMILES for 4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride is CNC(C)Cc1noc(-c2cc(F)cc([N+](=O)[O-])c2N)n1.Cl.
What is the InChIKey of 4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride?
The InChIKey is YORZUNYYPKKTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5O3.ClH/c1-6(15-2)3-10-16-12(21-17-10)8-4-7(13)5-9(11(8)14)18(19)20;/h4-6,15H,3,14H2,1-2H3;1H.
What are the key properties of 4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride?
4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride has a molecular weight of 331.74 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-[2-(methylamino)propyl]-1,2,4-oxadiazol-5-yl]-6-nitroaniline;hydrochloride is sourced from PubChem (CID 120866008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).