2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid

C18H20N2O6 — CID 19962725

IUPAC2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C18H20N2O6/c21-16(22)9-17-5-11-3-12(6-17)8-18(7-11,10-17)14-2-1-13(19(23)24)4-15(14)20(25)26/h1-2,4,11-12H,3,5-10H2,(H,21,22)
InChIKeyKNIGFZUEPVHLQG-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.82
Rot. Bonds5

About 2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid

2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid (PubChem CID 19962725) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid
PubChem CID19962725
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C18H20N2O6/c21-16(22)9-17-5-11-3-12(6-17)8-18(7-11,10-17)14-2-1-13(19(23)24)4-15(14)20(25)26/h1-2,4,11-12H,3,5-10H2,(H,21,22)
InChIKeyKNIGFZUEPVHLQG-UHFFFAOYSA-N
XLogP3.82
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.82
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid (CID 19962725) is 2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid is O=C(O)CC12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2.
What is the InChIKey of 2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid?
The InChIKey is KNIGFZUEPVHLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c21-16(22)9-17-5-11-3-12(6-17)8-18(7-11,10-17)14-2-1-13(19(23)24)4-15(14)20(25)26/h1-2,4,11-12H,3,5-10H2,(H,21,22).
What are the key properties of 2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid?
2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid has a molecular weight of 360.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,4-dinitrophenyl)-1-adamantyl]acetic acid is sourced from PubChem (CID 19962725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).