1-(4-methoxy-3,5-dinitrophenyl)adamantane

C17H20N2O5 — CID 5168593

IUPAC1-(4-methoxy-3,5-dinitrophenyl)adamantane
SMILESCOc1c([N+](=O)[O-])cc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O5/c1-24-16-14(18(20)21)5-13(6-15(16)19(22)23)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyPCEIWPHNBSXISB-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.98
Rot. Bonds4

About 1-(4-methoxy-3,5-dinitrophenyl)adamantane

1-(4-methoxy-3,5-dinitrophenyl)adamantane (PubChem CID 5168593) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 1-(4-methoxy-3,5-dinitrophenyl)adamantane.

Molecular Properties

Compound Name1-(4-methoxy-3,5-dinitrophenyl)adamantane
PubChem CID5168593
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name1-(4-methoxy-3,5-dinitrophenyl)adamantane
SMILESCOc1c([N+](=O)[O-])cc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O5/c1-24-16-14(18(20)21)5-13(6-15(16)19(22)23)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyPCEIWPHNBSXISB-UHFFFAOYSA-N
XLogP3.98
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-3,5-dinitrophenyl)adamantane?
The IUPAC name of 1-(4-methoxy-3,5-dinitrophenyl)adamantane (CID 5168593) is 1-(4-methoxy-3,5-dinitrophenyl)adamantane.
What is the SMILES notation for 1-(4-methoxy-3,5-dinitrophenyl)adamantane?
The canonical SMILES for 1-(4-methoxy-3,5-dinitrophenyl)adamantane is COc1c([N+](=O)[O-])cc(C23CC4CC(CC(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methoxy-3,5-dinitrophenyl)adamantane?
The InChIKey is PCEIWPHNBSXISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-24-16-14(18(20)21)5-13(6-15(16)19(22)23)17-7-10-2-11(8-17)4-12(3-10)9-17/h5-6,10-12H,2-4,7-9H2,1H3.
What are the key properties of 1-(4-methoxy-3,5-dinitrophenyl)adamantane?
1-(4-methoxy-3,5-dinitrophenyl)adamantane has a molecular weight of 332.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-3,5-dinitrophenyl)adamantane is sourced from PubChem (CID 5168593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).