(2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one

C18H22N2O4 — CID 41038632

IUPAC(2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
SMILESC[C@@H](Oc1cccnc1[N+](=O)[O-])C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N2O4/c1-11(24-15-3-2-4-19-17(15)20(22)23)16(21)18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,11-14H,5-10H2,1H3/t11-,12?,13?,14?,18?/m1/s1
InChIKeyASDGEFDXHVYVMK-HDPALTEOSA-N
MW330.38 g/mol
LogP3.54
Rot. Bonds5

About (2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one

(2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one (PubChem CID 41038632) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
PubChem CID41038632
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
SMILESC[C@@H](Oc1cccnc1[N+](=O)[O-])C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H22N2O4/c1-11(24-15-3-2-4-19-17(15)20(22)23)16(21)18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,11-14H,5-10H2,1H3/t11-,12?,13?,14?,18?/m1/s1
InChIKeyASDGEFDXHVYVMK-HDPALTEOSA-N
XLogP3.54
TPSA82.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
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'}

Analyze (2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(1-adamantyl)-1-oxopropan-2-yl] 2-(2-nitrophenoxy)acetate
CID 55318628
2-[(2-nitro-3-pyridinyl)oxy]-N-phenylpropanamide
CID 18077545
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 45353757
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 42915347
(3R)-3-[(2-nitro-3-pyridinyl)oxy]butanoic acid
CID 103547811
methyl (2-nitro-3-pyridinyl) carbonate
CID 45116378
N-(4-chlorophenyl)-2-[(2-nitro-3-pyridinyl)oxy]propanamide
CID 42974844
N-(2-methylsulfanylphenyl)-2-[(2-nitro-3-pyridinyl)oxy]propanamide
CID 42896008
(2-nitro-3-pyridinyl)oxymethyl 3-methylbutanoate
CID 126825968
(2S)-2-[(2-nitro-3-pyridinyl)oxy]-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8644554
2-[(2-nitro-3-pyridinyl)oxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 18193614
(2R)-N-(furan-2-ylmethyl)-2-[(2-nitro-3-pyridinyl)oxy]propanamide
CID 40662422

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
The IUPAC name of (2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one (CID 41038632) is (2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one.
What is the SMILES notation for (2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
The canonical SMILES for (2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one is C[C@@H](Oc1cccnc1[N+](=O)[O-])C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
The InChIKey is ASDGEFDXHVYVMK-HDPALTEOSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-11(24-15-3-2-4-19-17(15)20(22)23)16(21)18-8-12-5-13(9-18)7-14(6-12)10-18/h2-4,11-14H,5-10H2,1H3/t11-,12?,13?,14?,18?/m1/s1.
What are the key properties of (2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one?
(2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one has a molecular weight of 330.38 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 (2R)-1-(1-adamantyl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one is sourced from PubChem (CID 41038632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).