N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine

C12H8N6O5 — CID 135515041

IUPACN-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine
SMILESO=[N+]([O-])c1[nH]cnc1-c1nnc(Nc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H8N6O5/c19-18(20)10-9(13-4-14-10)11-16-17-12(23-11)15-6-1-2-7-8(3-6)22-5-21-7/h1-4H,5H2,(H,13,14)(H,15,17)
InChIKeyLXHQXAUXZYNQRH-UHFFFAOYSA-N
MW316.23 g/mol
LogP1.84
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine

N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine (PubChem CID 135515041) has the molecular formula C12H8N6O5 and a molecular weight of 316.23 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine
PubChem CID135515041
Molecular FormulaC12H8N6O5
Molecular Weight316.23 g/mol
Exact Mass316.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine
SMILESO=[N+]([O-])c1[nH]cnc1-c1nnc(Nc2ccc3c(c2)OCO3)o1
InChIInChI=1S/C12H8N6O5/c19-18(20)10-9(13-4-14-10)11-16-17-12(23-11)15-6-1-2-7-8(3-6)22-5-21-7/h1-4H,5H2,(H,13,14)(H,15,17)
InChIKeyLXHQXAUXZYNQRH-UHFFFAOYSA-N
XLogP1.84
TPSA141.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.23
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

N-(1,3-benzodioxol-5-yl)-5-tert-butyl-1,3,4-oxadiazol-2-amine
CID 110456272
4-N-(1,3-benzodioxol-5-yl)-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-4,6-diamine
CID 23480617
N-(1,3-benzodioxol-5-yl)-3,5-dinitropyridin-2-amine
CID 21329304
4-[[5-(1,3-benzodioxol-5-ylamino)-1,3,4-oxadiazol-2-yl]methyl]phenol
CID 110456282
N-(1,3-benzodioxol-5-yl)-5-[2-(pyridin-4-ylmethylamino)-3-pyridinyl]-1,3,4-oxadiazol-2-amine
CID 11668206
N-(1,3-benzodioxol-5-yl)-6-chloro-3-nitropyridin-2-amine
CID 21329321
N-(1,3-benzodioxol-5-yl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23480600
6-N-(1,3-benzodioxol-5-yl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23480629
N-(1,3-benzodioxol-5-yl)-6-nitro-7-piperazin-1-ylquinazolin-4-amine
CID 11728952
2-[5-[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-5-yl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 165146760
6-N-(1,3-benzodioxol-5-yl)-5-nitro-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23480532
6-N-(1,3-benzodioxol-5-yl)-4-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23480601

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine (CID 135515041) is N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine is O=[N+]([O-])c1[nH]cnc1-c1nnc(Nc2ccc3c(c2)OCO3)o1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine?
The InChIKey is LXHQXAUXZYNQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O5/c19-18(20)10-9(13-4-14-10)11-16-17-12(23-11)15-6-1-2-7-8(3-6)22-5-21-7/h1-4H,5H2,(H,13,14)(H,15,17).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine?
N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine has a molecular weight of 316.23 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-(5-nitro-1H-imidazol-4-yl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 135515041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).