3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one

C19H20N2O5 — CID 39538205

IUPAC3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H20N2O5/c22-17(19-7-11-3-12(8-19)5-13(4-11)9-19)10-20-15-6-14(21(24)25)1-2-16(15)26-18(20)23/h1-2,6,11-13H,3-5,7-10H2
InChIKeyIDUXRCLDEFXWQV-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.29
Rot. Bonds4

About 3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one

3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one (PubChem CID 39538205) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one
PubChem CID39538205
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one
SMILESO=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H20N2O5/c22-17(19-7-11-3-12(8-19)5-13(4-11)9-19)10-20-15-6-14(21(24)25)1-2-16(15)26-18(20)23/h1-2,6,11-13H,3-5,7-10H2
InChIKeyIDUXRCLDEFXWQV-UHFFFAOYSA-N
XLogP3.29
TPSA95.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one (CID 39538205) is 3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one is O=C(Cn1c(=O)oc2ccc([N+](=O)[O-])cc21)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one?
The InChIKey is IDUXRCLDEFXWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c22-17(19-7-11-3-12(8-19)5-13(4-11)9-19)10-20-15-6-14(21(24)25)1-2-16(15)26-18(20)23/h1-2,6,11-13H,3-5,7-10H2.
What are the key properties of 3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one?
3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one has a molecular weight of 356.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one is sourced from PubChem (CID 39538205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).