[2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate

C19H21NO5 — CID 7463591

IUPAC[2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H21NO5/c21-17(19-8-12-5-13(9-19)7-14(6-12)10-19)11-25-18(22)15-3-1-2-4-16(15)20(23)24/h1-4,12-14H,5-11H2
InChIKeyLIBXRFMWBQPDFC-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.54
Rot. Bonds5

About [2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate

[2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate (PubChem CID 7463591) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate
PubChem CID7463591
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate
SMILESO=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H21NO5/c21-17(19-8-12-5-13(9-19)7-14(6-12)10-19)11-25-18(22)15-3-1-2-4-16(15)20(23)24/h1-4,12-14H,5-11H2
InChIKeyLIBXRFMWBQPDFC-UHFFFAOYSA-N
XLogP3.54
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[2-(1-adamantyl)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7788782
[2-(1-adamantyl)-2-oxoethyl] 2,3-dimethylbenzoate
CID 7765096
[2-(1-adamantyl)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 3964452
[2-(1-adamantyl)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 7718124
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[2-(1-adamantyl)-2-oxoethyl] 2-[methoxycarbonyl(methyl)amino]benzoate
CID 47818876
[2-(1-adamantyl)-2-oxoethyl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3683596
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
N'-[2-(2-nitrophenoxy)acetyl]adamantane-1-carbohydrazide
CID 8800431
[2-(1-adamantyl)-2-oxoethyl] 4-aminobenzoate
CID 122386765
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 2-nitrobenzoate
CID 23794454
ethyl 1-[2-(2-nitrobenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 9454739

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate (CID 7463591) is [2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate is O=C(OCC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is LIBXRFMWBQPDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c21-17(19-8-12-5-13(9-19)7-14(6-12)10-19)11-25-18(22)15-3-1-2-4-16(15)20(23)24/h1-4,12-14H,5-11H2.
What are the key properties of [2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate?
[2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 343.38 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyl)-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 7463591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).