5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole

C18H18N2O3 — CID 53418564

IUPAC5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(Cc3cccc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C18H18N2O3/c1-18(2,3)13-7-8-16-15(11-13)19-17(23-16)10-12-5-4-6-14(9-12)20(21)22/h4-9,11H,10H2,1-3H3
InChIKeyZEVNMWAACUXFQC-UHFFFAOYSA-N
MW310.35 g/mol
LogP4.62
Rot. Bonds3

About 5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole

5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole (PubChem CID 53418564) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole
PubChem CID53418564
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(Cc3cccc([N+](=O)[O-])c3)nc2c1
InChIInChI=1S/C18H18N2O3/c1-18(2,3)13-7-8-16-15(11-13)19-17(23-16)10-12-5-4-6-14(9-12)20(21)22/h4-9,11H,10H2,1-3H3
InChIKeyZEVNMWAACUXFQC-UHFFFAOYSA-N
XLogP4.62
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butyl-2-[(3-methylphenyl)methyl]-1,3-benzoxazole
CID 53418563
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
N-[2-(methoxymethyl)-1,3-benzoxazol-5-yl]-2-(3-nitrophenyl)acetamide
CID 122148357
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
2-[(4-tert-butylphenyl)methyl]-1,3-benzoxazole
CID 132966346
1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene
CID 163584645
3-(5-tert-butyl-1,3-benzoxazol-2-yl)propanoic acid
CID 43554566
5-tert-butyl-2-[(2,5-dimethoxyphenyl)methyl]-1,3-benzoxazole
CID 53418546
N-(2-benzyl-1,3-benzoxazol-5-yl)-2-chloro-4-nitrobenzamide
CID 17163184
2-(5-tert-butyl-1,3-benzoxazol-2-yl)acetonitrile;ethane
CID 145140669
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
N-methyl-N-[(5-nitro-1,3-benzoxazol-2-yl)methyl]-2-(4-nitrophenyl)ethanamine
CID 19813428

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole (CID 53418564) is 5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole is CC(C)(C)c1ccc2oc(Cc3cccc([N+](=O)[O-])c3)nc2c1.
What is the InChIKey of 5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole?
The InChIKey is ZEVNMWAACUXFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-18(2,3)13-7-8-16-15(11-13)19-17(23-16)10-12-5-4-6-14(9-12)20(21)22/h4-9,11H,10H2,1-3H3.
What are the key properties of 5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole?
5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole has a molecular weight of 310.35 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole is sourced from PubChem (CID 53418564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).