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

C18H21NO4 — CID 3333905

IUPAC2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C18H21NO4/c20-16(21)10-17-6-12-5-13(7-17)9-18(8-12,11-17)14-1-3-15(4-2-14)19(22)23/h1-4,12-13H,5-11H2,(H,20,21)
InChIKeyPPQDRUFGIBEALX-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.91
Rot. Bonds4

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

2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid (PubChem CID 3333905) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid
PubChem CID3333905
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid
SMILESO=C(O)CC12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2
InChIInChI=1S/C18H21NO4/c20-16(21)10-17-6-12-5-13(7-17)9-18(8-12,11-17)14-1-3-15(4-2-14)19(22)23/h1-4,12-13H,5-11H2,(H,20,21)
InChIKeyPPQDRUFGIBEALX-UHFFFAOYSA-N
XLogP3.91
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.91
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid?
The IUPAC name of 2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid (CID 3333905) is 2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid.
What is the SMILES notation for 2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid?
The canonical SMILES for 2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid is O=C(O)CC12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1)(C3)C2.
What is the InChIKey of 2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid?
The InChIKey is PPQDRUFGIBEALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-16(21)10-17-6-12-5-13(7-17)9-18(8-12,11-17)14-1-3-15(4-2-14)19(22)23/h1-4,12-13H,5-11H2,(H,20,21).
What are the key properties of 2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid?
2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid has a molecular weight of 315.37 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)-1-adamantyl]acetic acid is sourced from PubChem (CID 3333905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).