methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate

C19H23NO4 — CID 2843871

IUPACmethyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate
SMILESCOC(=O)CC12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C19H23NO4/c1-24-17(21)11-18-7-13-6-14(8-18)10-19(9-13,12-18)15-2-4-16(5-3-15)20(22)23/h2-5,13-14H,6-12H2,1H3
InChIKeyRYYGMURXMWRUFA-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.00
Rot. Bonds4

About methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate

methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate (PubChem CID 2843871) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate
PubChem CID2843871
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Namemethyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate
SMILESCOC(=O)CC12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C19H23NO4/c1-24-17(21)11-18-7-13-6-14(8-18)10-19(9-13,12-18)15-2-4-16(5-3-15)20(22)23/h2-5,13-14H,6-12H2,1H3
InChIKeyRYYGMURXMWRUFA-UHFFFAOYSA-N
XLogP4.00
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.00
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 methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate?
The IUPAC name of methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate (CID 2843871) is methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate.
What is the SMILES notation for methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate?
The canonical SMILES for methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate is COC(=O)CC12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate?
The InChIKey is RYYGMURXMWRUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-24-17(21)11-18-7-13-6-14(8-18)10-19(9-13,12-18)15-2-4-16(5-3-15)20(22)23/h2-5,13-14H,6-12H2,1H3.
What are the key properties of methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate?
methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate has a molecular weight of 329.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-nitrophenyl)-1-adamantyl]acetate is sourced from PubChem (CID 2843871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).