3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one

C14H14N4O5 — CID 39049287

IUPAC3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCC(C)(C)c1noc(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)n1
InChIInChI=1S/C14H14N4O5/c1-14(2,3)12-15-11(23-16-12)7-17-9-6-8(18(20)21)4-5-10(9)22-13(17)19/h4-6H,7H2,1-3H3
InChIKeyGOXQRMBVNYYMJN-UHFFFAOYSA-N
MW318.29 g/mol
LogP2.23
Rot. Bonds3

About 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 39049287) has the molecular formula C14H14N4O5 and a molecular weight of 318.29 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID39049287
Molecular FormulaC14H14N4O5
Molecular Weight318.29 g/mol
Exact Mass318.10
IUPAC Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
SMILESCC(C)(C)c1noc(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)n1
InChIInChI=1S/C14H14N4O5/c1-14(2,3)12-15-11(23-16-12)7-17-9-6-8(18(20)21)4-5-10(9)22-13(17)19/h4-6H,7H2,1-3H3
InChIKeyGOXQRMBVNYYMJN-UHFFFAOYSA-N
XLogP2.23
TPSA117.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 79764037
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
methyl 2-methyl-5-[(5-nitro-2-oxo-1,3-benzoxazol-3-yl)methyl]furan-3-carboxylate
CID 78848397
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 55544923
N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35354487
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 62208000
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 30805085
3-(diethylaminomethyl)-6-nitro-1,3-benzoxazol-2-one
CID 171981404

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one (CID 39049287) is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one is CC(C)(C)c1noc(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)n1.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is GOXQRMBVNYYMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O5/c1-14(2,3)12-15-11(23-16-12)7-17-9-6-8(18(20)21)4-5-10(9)22-13(17)19/h4-6H,7H2,1-3H3.
What are the key properties of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one?
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 318.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 39049287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).