2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole

C18H20N2O3 — CID 91679413

IUPAC2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc([N+](=O)[O-])cc2nc(C34CC5CC(CC(C5)C3)C4)oc12
InChIInChI=1S/C18H20N2O3/c1-10-2-14(20(21)22)6-15-16(10)23-17(19-15)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,6,11-13H,3-5,7-9H2,1H3
InChIKeyCRECVQRYFSDDHS-UHFFFAOYSA-N
MW312.37 g/mol
LogP4.51
Rot. Bonds2

About 2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole

2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole (PubChem CID 91679413) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole.

Molecular Properties

Compound Name2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole
PubChem CID91679413
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole
SMILESCc1cc([N+](=O)[O-])cc2nc(C34CC5CC(CC(C5)C3)C4)oc12
InChIInChI=1S/C18H20N2O3/c1-10-2-14(20(21)22)6-15-16(10)23-17(19-15)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,6,11-13H,3-5,7-9H2,1H3
InChIKeyCRECVQRYFSDDHS-UHFFFAOYSA-N
XLogP4.51
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 54.51
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-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole?
The IUPAC name of 2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole (CID 91679413) is 2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole.
What is the SMILES notation for 2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole?
The canonical SMILES for 2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole is Cc1cc([N+](=O)[O-])cc2nc(C34CC5CC(CC(C5)C3)C4)oc12.
What is the InChIKey of 2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole?
The InChIKey is CRECVQRYFSDDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-10-2-14(20(21)22)6-15-16(10)23-17(19-15)18-7-11-3-12(8-18)5-13(4-11)9-18/h2,6,11-13H,3-5,7-9H2,1H3.
What are the key properties of 2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole?
2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole has a molecular weight of 312.37 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-7-methyl-5-nitro-1,3-benzoxazole is sourced from PubChem (CID 91679413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).