2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole

C11H11ClN2O3 — CID 761220

IUPAC2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole
SMILESCC(C)(C)c1nc2cc(Cl)c([N+](=O)[O-])cc2o1
InChIInChI=1S/C11H11ClN2O3/c1-11(2,3)10-13-7-4-6(12)8(14(15)16)5-9(7)17-10/h4-5H,1-3H3
InChIKeyUQNSVSRPHNOKAY-UHFFFAOYSA-N
MW254.67 g/mol
LogP3.69
Rot. Bonds1

About 2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole

2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole (PubChem CID 761220) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole
PubChem CID761220
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole
SMILESCC(C)(C)c1nc2cc(Cl)c([N+](=O)[O-])cc2o1
InChIInChI=1S/C11H11ClN2O3/c1-11(2,3)10-13-7-4-6(12)8(14(15)16)5-9(7)17-10/h4-5H,1-3H3
InChIKeyUQNSVSRPHNOKAY-UHFFFAOYSA-N
XLogP3.69
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 53.69
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-Chloro-2-methylbenzoxazole
CID 29510
6-Nitro-2-phenyl-1,3-benzoxazole
CID 3092936
5-Chloro-6-nitro-2-propyl-1,3-benzoxazole
CID 5260633
2-Methyl-6-nitrobenzoxazole
CID 79766
[(E)-[cyano-(6-nitro-1,3-benzoxazol-2-yl)methylidene]amino] N,N-dimethylcarbamate
CID 166634462
2-Butyl-5-chloro-1,3-benzoxazole
CID 3726019
N-[5-chloro-2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-2-methylpropanamide
CID 53238364
5-Chloro-6-nitro-1,3-benzoxazole
CID 2764454
Benzoxazole, 5-chloro-6-nitro-2-[(phenylthio)methyl]-
CID 401572
Benzoxazole, 5-chloro-6-nitro-2-(phenoxymethyl)-
CID 401589
5-Chloro-2-(4-nitrophenyl)-1,3-benzoxazole
CID 3624932
2-[(4-Chlorophenoxy)methyl]-6-nitro-1,3-benzoxazole
CID 11162522

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole?
The IUPAC name of 2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole (CID 761220) is 2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole?
The canonical SMILES for 2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole is CC(C)(C)c1nc2cc(Cl)c([N+](=O)[O-])cc2o1.
What is the InChIKey of 2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole?
The InChIKey is UQNSVSRPHNOKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-11(2,3)10-13-7-4-6(12)8(14(15)16)5-9(7)17-10/h4-5H,1-3H3.
What are the key properties of 2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole?
2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole has a molecular weight of 254.67 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-6-nitro-1,3-benzoxazole is sourced from PubChem (CID 761220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).