2-methyl-2-(4-nitrophenoxy)adamantane

C17H21NO3 — CID 12510268

IUPAC2-methyl-2-(4-nitrophenoxy)adamantane
SMILESCC1(Oc2ccc([N+](=O)[O-])cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H21NO3/c1-17(21-16-4-2-15(3-5-16)18(19)20)13-7-11-6-12(9-13)10-14(17)8-11/h2-5,11-14H,6-10H2,1H3
InChIKeyHDFBFHFHPCPCHW-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.19
Rot. Bonds3

About 2-methyl-2-(4-nitrophenoxy)adamantane

2-methyl-2-(4-nitrophenoxy)adamantane (PubChem CID 12510268) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-methyl-2-(4-nitrophenoxy)adamantane.

Molecular Properties

Compound Name2-methyl-2-(4-nitrophenoxy)adamantane
PubChem CID12510268
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-methyl-2-(4-nitrophenoxy)adamantane
SMILESCC1(Oc2ccc([N+](=O)[O-])cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H21NO3/c1-17(21-16-4-2-15(3-5-16)18(19)20)13-7-11-6-12(9-13)10-14(17)8-11/h2-5,11-14H,6-10H2,1H3
InChIKeyHDFBFHFHPCPCHW-UHFFFAOYSA-N
XLogP4.19
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2R)-2-methyl-2-(4-nitrophenoxy)oxirane
CID 141098468
8a-(4-nitrophenoxy)-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 12787828
(4R,6S)-4,6-dimethyl-2-(4-nitrophenoxy)-2-oxido-1,3,2-dioxaphosphinan-2-ium
CID 100982764
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
1-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 66346515
5-(4-nitrophenyl)spiro[1,2,4-trioxolane-3,2'-adamantane]
CID 86114972
1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane
CID 86623821
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-nitrophenoxy)acetamide
CID 7502158
(3,3-dimethylcyclobutyl) (4-nitrophenyl) carbonate
CID 138719242
1-[(2,2-difluorocyclopropyl)methoxy]-4-nitrobenzene
CID 67453576
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(4-nitrophenoxy)adamantane?
The IUPAC name of 2-methyl-2-(4-nitrophenoxy)adamantane (CID 12510268) is 2-methyl-2-(4-nitrophenoxy)adamantane.
What is the SMILES notation for 2-methyl-2-(4-nitrophenoxy)adamantane?
The canonical SMILES for 2-methyl-2-(4-nitrophenoxy)adamantane is CC1(Oc2ccc([N+](=O)[O-])cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-methyl-2-(4-nitrophenoxy)adamantane?
The InChIKey is HDFBFHFHPCPCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(21-16-4-2-15(3-5-16)18(19)20)13-7-11-6-12(9-13)10-14(17)8-11/h2-5,11-14H,6-10H2,1H3.
What are the key properties of 2-methyl-2-(4-nitrophenoxy)adamantane?
2-methyl-2-(4-nitrophenoxy)adamantane has a molecular weight of 287.36 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(4-nitrophenoxy)adamantane is sourced from PubChem (CID 12510268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).