4-(1-adamantyl)-2,6-dinitrophenol

C16H18N2O5 — CID 2834600

IUPAC4-(1-adamantyl)-2,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(C23CC4CC(CC(C4)C2)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H18N2O5/c19-15-13(17(20)21)4-12(5-14(15)18(22)23)16-6-9-1-10(7-16)3-11(2-9)8-16/h4-5,9-11,19H,1-3,6-8H2
InChIKeyKDXFWZBDGTUMLL-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.68
Rot. Bonds3

About 4-(1-adamantyl)-2,6-dinitrophenol

4-(1-adamantyl)-2,6-dinitrophenol (PubChem CID 2834600) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-(1-adamantyl)-2,6-dinitrophenol.

Molecular Properties

Compound Name4-(1-adamantyl)-2,6-dinitrophenol
PubChem CID2834600
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name4-(1-adamantyl)-2,6-dinitrophenol
SMILESO=[N+]([O-])c1cc(C23CC4CC(CC(C4)C2)C3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C16H18N2O5/c19-15-13(17(20)21)4-12(5-14(15)18(22)23)16-6-9-1-10(7-16)3-11(2-9)8-16/h4-5,9-11,19H,1-3,6-8H2
InChIKeyKDXFWZBDGTUMLL-UHFFFAOYSA-N
XLogP3.68
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.68
H-Bond Donors ≤ 51
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

1-(4-methyl-3,5-dinitrophenyl)adamantane
CID 3889640
thorium;2,4,6-trinitrophenol
CID 88723018
N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide
CID 98462509
(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol
CID 787557
1-(2-chloro-3,5-dinitrophenyl)adamantane
CID 630670
cobalt;2,4,6-trinitrophenol
CID 88826081
manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
(5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane
CID 98095527
ethyl 5-[4-(1-adamantyl)-2-nitrophenyl]furan-2-carboxylate
CID 91679491

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2,6-dinitrophenol?
The IUPAC name of 4-(1-adamantyl)-2,6-dinitrophenol (CID 2834600) is 4-(1-adamantyl)-2,6-dinitrophenol.
What is the SMILES notation for 4-(1-adamantyl)-2,6-dinitrophenol?
The canonical SMILES for 4-(1-adamantyl)-2,6-dinitrophenol is O=[N+]([O-])c1cc(C23CC4CC(CC(C4)C2)C3)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-(1-adamantyl)-2,6-dinitrophenol?
The InChIKey is KDXFWZBDGTUMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c19-15-13(17(20)21)4-12(5-14(15)18(22)23)16-6-9-1-10(7-16)3-11(2-9)8-16/h4-5,9-11,19H,1-3,6-8H2.
What are the key properties of 4-(1-adamantyl)-2,6-dinitrophenol?
4-(1-adamantyl)-2,6-dinitrophenol has a molecular weight of 318.33 g/mol, XLogP of 3.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2,6-dinitrophenol is sourced from PubChem (CID 2834600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).