(2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol

C15H18N4O4 — CID 93184163

IUPAC(2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CNCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C15H18N4O4/c1-2-3-4-13(20)9-16-10-14-17-15(18-23-14)11-5-7-12(8-6-11)19(21)22/h2,5-8,13,16,20H,1,3-4,9-10H2/t13-/m0/s1
InChIKeyJBZYYHAWKVUSTE-ZDUSSCGKSA-N
MW318.33 g/mol
LogP2.06
Rot. Bonds9

About (2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol

(2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol (PubChem CID 93184163) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol
PubChem CID93184163
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name(2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol
SMILESC=CCC[C@H](O)CNCc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C15H18N4O4/c1-2-3-4-13(20)9-16-10-14-17-15(18-23-14)11-5-7-12(8-6-11)19(21)22/h2,5-8,13,16,20H,1,3-4,9-10H2/t13-/m0/s1
InChIKeyJBZYYHAWKVUSTE-ZDUSSCGKSA-N
XLogP2.06
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol
CID 24714583
3-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]butanamide
CID 83279994
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 99994856
2-methyl-4-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 174698707
N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 171136454
1-[[2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
CID 24714582
(2S)-1-[[(1S)-2-methyl-1-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]amino]pentan-2-ol
CID 93184048
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979
2-methyl-N-[[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63064891
3,5-bis(4-nitrophenyl)-1,2,4-oxadiazole
CID 596524
N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 55921913
N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 8874420

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol?
The IUPAC name of (2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol (CID 93184163) is (2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol.
What is the SMILES notation for (2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol?
The canonical SMILES for (2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol is C=CCC[C@H](O)CNCc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of (2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol?
The InChIKey is JBZYYHAWKVUSTE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-2-3-4-13(20)9-16-10-14-17-15(18-23-14)11-5-7-12(8-6-11)19(21)22/h2,5-8,13,16,20H,1,3-4,9-10H2/t13-/m0/s1.
What are the key properties of (2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol?
(2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol has a molecular weight of 318.33 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methylamino]hex-5-en-2-ol is sourced from PubChem (CID 93184163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).