1-(2-methoxy-5-nitrophenyl)adamantane

C17H21NO3 — CID 5305343

IUPAC1-(2-methoxy-5-nitrophenyl)adamantane
SMILESCOc1ccc([N+](=O)[O-])cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21NO3/c1-21-16-3-2-14(18(19)20)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKeyALSLKCWOASOHFM-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.07
Rot. Bonds3

About 1-(2-methoxy-5-nitrophenyl)adamantane

1-(2-methoxy-5-nitrophenyl)adamantane (PubChem CID 5305343) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)adamantane.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)adamantane
PubChem CID5305343
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-(2-methoxy-5-nitrophenyl)adamantane
SMILESCOc1ccc([N+](=O)[O-])cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H21NO3/c1-21-16-3-2-14(18(19)20)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3
InChIKeyALSLKCWOASOHFM-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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

1-[5-(1-adamantyl)-2,4-bis(4-nitrophenoxy)phenyl]adamantane
CID 86623821
N-[5-(1-adamantyl)-2-methoxyphenyl]-1-(4-nitrophenyl)methanimine
CID 15999229
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
1-[5-(bromomethyl)-2-methoxyphenyl]adamantane
CID 19068276
CID 66755533
CID 66755533
1-(2-chloro-3,5-dinitrophenyl)adamantane
CID 630670
2-(1-adamantyl)-4,6-dinitrobenzonitrile
CID 101288090
3-(1-adamantyl)-2-chloro-N-(2-methoxy-5-nitrophenyl)-3-oxopropanamide
CID 19347758
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
N-[1-(1-adamantyl)ethyl]-2-methoxy-4-nitrobenzenesulfonamide
CID 55689590
1-[2-methoxy-5-(6-propan-2-ylnaphthalen-2-yl)phenyl]adamantane
CID 170407580
N'-[1-(1-adamantyl)ethyl]-N-(2-methoxy-4-nitrophenyl)oxamide
CID 108509013

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)adamantane?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)adamantane (CID 5305343) is 1-(2-methoxy-5-nitrophenyl)adamantane.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)adamantane?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)adamantane is COc1ccc([N+](=O)[O-])cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)adamantane?
The InChIKey is ALSLKCWOASOHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-21-16-3-2-14(18(19)20)7-15(16)17-8-11-4-12(9-17)6-13(5-11)10-17/h2-3,7,11-13H,4-6,8-10H2,1H3.
What are the key properties of 1-(2-methoxy-5-nitrophenyl)adamantane?
1-(2-methoxy-5-nitrophenyl)adamantane has a molecular weight of 287.36 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)adamantane is sourced from PubChem (CID 5305343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).