1-(4-cyclopropyl-3-nitrophenyl)adamantane

C19H23NO2 — CID 622821

IUPAC1-(4-cyclopropyl-3-nitrophenyl)adamantane
SMILESO=[N+]([O-])c1cc(C23CC4CC(CC(C4)C2)C3)ccc1C1CC1
InChIInChI=1S/C19H23NO2/c21-20(22)18-8-16(3-4-17(18)15-1-2-15)19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-15H,1-2,5-7,9-11H2
InChIKeyZUJSTDWQCGPSEQ-UHFFFAOYSA-N
MW297.40 g/mol
LogP4.94
Rot. Bonds3

About 1-(4-cyclopropyl-3-nitrophenyl)adamantane

1-(4-cyclopropyl-3-nitrophenyl)adamantane (PubChem CID 622821) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 1-(4-cyclopropyl-3-nitrophenyl)adamantane.

Molecular Properties

Compound Name1-(4-cyclopropyl-3-nitrophenyl)adamantane
PubChem CID622821
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name1-(4-cyclopropyl-3-nitrophenyl)adamantane
SMILESO=[N+]([O-])c1cc(C23CC4CC(CC(C4)C2)C3)ccc1C1CC1
InChIInChI=1S/C19H23NO2/c21-20(22)18-8-16(3-4-17(18)15-1-2-15)19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-15H,1-2,5-7,9-11H2
InChIKeyZUJSTDWQCGPSEQ-UHFFFAOYSA-N
XLogP4.94
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyclopropyl-3-nitrophenyl)adamantane?
The IUPAC name of 1-(4-cyclopropyl-3-nitrophenyl)adamantane (CID 622821) is 1-(4-cyclopropyl-3-nitrophenyl)adamantane.
What is the SMILES notation for 1-(4-cyclopropyl-3-nitrophenyl)adamantane?
The canonical SMILES for 1-(4-cyclopropyl-3-nitrophenyl)adamantane is O=[N+]([O-])c1cc(C23CC4CC(CC(C4)C2)C3)ccc1C1CC1.
What is the InChIKey of 1-(4-cyclopropyl-3-nitrophenyl)adamantane?
The InChIKey is ZUJSTDWQCGPSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c21-20(22)18-8-16(3-4-17(18)15-1-2-15)19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-15H,1-2,5-7,9-11H2.
What are the key properties of 1-(4-cyclopropyl-3-nitrophenyl)adamantane?
1-(4-cyclopropyl-3-nitrophenyl)adamantane has a molecular weight of 297.40 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopropyl-3-nitrophenyl)adamantane is sourced from PubChem (CID 622821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).