N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine

C15H12ClN5O3 — CID 133295463

IUPACN-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCc2nc(-c3ccc(Cl)cc3)no2)nc1
InChIInChI=1S/C15H12ClN5O3/c16-11-3-1-10(2-4-11)15-19-14(24-20-15)7-8-17-13-6-5-12(9-18-13)21(22)23/h1-6,9H,7-8H2,(H,17,18)
InChIKeyOKEWPLYYNXYYKG-UHFFFAOYSA-N
MW345.75 g/mol
LogP3.35
Rot. Bonds6

About N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine

N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine (PubChem CID 133295463) has the molecular formula C15H12ClN5O3 and a molecular weight of 345.75 g/mol. Its IUPAC name is N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine
PubChem CID133295463
Molecular FormulaC15H12ClN5O3
Molecular Weight345.75 g/mol
Exact Mass345.06
IUPAC NameN-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCCc2nc(-c3ccc(Cl)cc3)no2)nc1
InChIInChI=1S/C15H12ClN5O3/c16-11-3-1-10(2-4-11)15-19-14(24-20-15)7-8-17-13-6-5-12(9-18-13)21(22)23/h1-6,9H,7-8H2,(H,17,18)
InChIKeyOKEWPLYYNXYYKG-UHFFFAOYSA-N
XLogP3.35
TPSA106.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 53.35
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

5-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]pyridin-2-amine
CID 133275091
N-[2-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28514790
3-(4-chlorophenyl)-5-[(4-nitrophenoxy)methyl]-1,2,4-oxadiazole
CID 3899279
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-8-nitroisoquinolin-5-amine
CID 133295465
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 133295546
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;trihydrochloride
CID 141018206
N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine;hydrochloride
CID 141044426
4-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2-hydroxy-5-nitrophenyl)methyl]butanamide
CID 46480608
4-tert-butyl-N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 51064630
sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 162665177
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-2-amine
CID 2849092

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine (CID 133295463) is N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCCc2nc(-c3ccc(Cl)cc3)no2)nc1.
What is the InChIKey of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine?
The InChIKey is OKEWPLYYNXYYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O3/c16-11-3-1-10(2-4-11)15-19-14(24-20-15)7-8-17-13-6-5-12(9-18-13)21(22)23/h1-6,9H,7-8H2,(H,17,18).
What are the key properties of N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine?
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine has a molecular weight of 345.75 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133295463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).