2-cyclohexyl-5-nitro-1,3-benzoxazole

C13H14N2O3 — CID 1160324

IUPAC2-cyclohexyl-5-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(C3CCCCC3)nc2c1
InChIInChI=1S/C13H14N2O3/c16-15(17)10-6-7-12-11(8-10)14-13(18-12)9-4-2-1-3-5-9/h6-9H,1-5H2
InChIKeyDGLXHSCBBDDCLH-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.78
Rot. Bonds2

About 2-cyclohexyl-5-nitro-1,3-benzoxazole

2-cyclohexyl-5-nitro-1,3-benzoxazole (PubChem CID 1160324) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-cyclohexyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-cyclohexyl-5-nitro-1,3-benzoxazole
PubChem CID1160324
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-cyclohexyl-5-nitro-1,3-benzoxazole
SMILESO=[N+]([O-])c1ccc2oc(C3CCCCC3)nc2c1
InChIInChI=1S/C13H14N2O3/c16-15(17)10-6-7-12-11(8-10)14-13(18-12)9-4-2-1-3-5-9/h6-9H,1-5H2
InChIKeyDGLXHSCBBDDCLH-UHFFFAOYSA-N
XLogP3.78
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.78
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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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-cyclohexyl-5-nitro-1,3-benzoxazole (CID 1160324) is 2-cyclohexyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-cyclohexyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-cyclohexyl-5-nitro-1,3-benzoxazole is O=[N+]([O-])c1ccc2oc(C3CCCCC3)nc2c1.
What is the InChIKey of 2-cyclohexyl-5-nitro-1,3-benzoxazole?
The InChIKey is DGLXHSCBBDDCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c16-15(17)10-6-7-12-11(8-10)14-13(18-12)9-4-2-1-3-5-9/h6-9H,1-5H2.
What are the key properties of 2-cyclohexyl-5-nitro-1,3-benzoxazole?
2-cyclohexyl-5-nitro-1,3-benzoxazole has a molecular weight of 246.27 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 1160324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).