N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine

C16H14N4O4 — CID 142725456

IUPACN-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc(CNc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C16H14N4O4/c1-23-14-7-5-11(6-8-14)10-17-16-19-18-15(24-16)12-3-2-4-13(9-12)20(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyLZSLEYYUDHRTQW-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.27
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine

N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 142725456) has the molecular formula C16H14N4O4 and a molecular weight of 326.31 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
PubChem CID142725456
Molecular FormulaC16H14N4O4
Molecular Weight326.31 g/mol
Exact Mass326.10
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
SMILESCOc1ccc(CNc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1
InChIInChI=1S/C16H14N4O4/c1-23-14-7-5-11(6-8-14)10-17-16-19-18-15(24-16)12-3-2-4-13(9-12)20(21)22/h2-9H,10H2,1H3,(H,17,19)
InChIKeyLZSLEYYUDHRTQW-UHFFFAOYSA-N
XLogP3.27
TPSA103.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.27
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

2-naphthalen-2-yloxy-N-[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 8891819
3-(4-methoxyphenyl)-5-(3-nitrophenyl)-1,2,4-oxadiazole
CID 883697
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(4-methoxy-3-nitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 17171729
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrofuran-2-carboxamide
CID 5111728
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
N-benzyl-4-(4-ethylphenyl)sulfonyl-2-(3-nitrophenyl)-1,3-oxazol-5-amine
CID 18890435
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
N-tert-butyl-5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 110456066
N-benzyl-5-phenyl-1,3,4-oxadiazol-2-amine
CID 11299717
2-(3-chlorophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 2806323

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine (CID 142725456) is N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine is COc1ccc(CNc2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is LZSLEYYUDHRTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O4/c1-23-14-7-5-11(6-8-14)10-17-16-19-18-15(24-16)12-3-2-4-13(9-12)20(21)22/h2-9H,10H2,1H3,(H,17,19).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine?
N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 326.31 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 142725456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).