2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole

C12H13N3O4 — CID 164530007

IUPAC2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc([N+](=O)[O-])c(OC(C)C)c2)o1
InChIInChI=1S/C12H13N3O4/c1-7(2)18-11-6-9(4-5-10(11)15(16)17)12-14-13-8(3)19-12/h4-7H,1-3H3
InChIKeyGNQKERPJJOKGFW-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.74
Rot. Bonds4

About 2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole

2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole (PubChem CID 164530007) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole
PubChem CID164530007
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole
SMILESCc1nnc(-c2ccc([N+](=O)[O-])c(OC(C)C)c2)o1
InChIInChI=1S/C12H13N3O4/c1-7(2)18-11-6-9(4-5-10(11)15(16)17)12-14-13-8(3)19-12/h4-7H,1-3H3
InChIKeyGNQKERPJJOKGFW-UHFFFAOYSA-N
XLogP2.74
TPSA91.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-[5-(3-methoxy-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 104784683
4-bromo-1-nitro-2-propan-2-yloxybenzene
CID 22624321
2-[(1S)-1-(5-fluoro-2-nitrophenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole
CID 7533782
4-nitro-3-propan-2-yloxybenzenesulfonamide
CID 83012857
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
1-[5-(4-methoxy-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035005
1-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071475
3-(4-nitro-3-propan-2-yloxyphenyl)sulfanylbutan-1-ol
CID 83013490
[5-(3-methyl-4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 62071105
2-(4-methyl-3-nitrophenyl)-5-[4-[4-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]phenoxy]phenyl]-1,3,4-oxadiazole
CID 3603078

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole (CID 164530007) is 2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole is Cc1nnc(-c2ccc([N+](=O)[O-])c(OC(C)C)c2)o1.
What is the InChIKey of 2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole?
The InChIKey is GNQKERPJJOKGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-7(2)18-11-6-9(4-5-10(11)15(16)17)12-14-13-8(3)19-12/h4-7H,1-3H3.
What are the key properties of 2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole?
2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole has a molecular weight of 263.25 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4-nitro-3-propan-2-yloxyphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 164530007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).