3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid

C17H18N2O6 — CID 162393376

IUPAC3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C17H18N2O6/c20-15(21)17-7-10-3-11(8-17)6-16(5-10,9-17)13-2-1-12(18(22)23)4-14(13)19(24)25/h1-2,4,10-11H,3,5-9H2,(H,20,21)
InChIKeyLXYSOYSUTKZNLN-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.43
Rot. Bonds4

About 3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid

3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid (PubChem CID 162393376) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is 3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid
PubChem CID162393376
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Name3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid
SMILESO=C(O)C12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2
InChIInChI=1S/C17H18N2O6/c20-15(21)17-7-10-3-11(8-17)6-16(5-10,9-17)13-2-1-12(18(22)23)4-14(13)19(24)25/h1-2,4,10-11H,3,5-9H2,(H,20,21)
InChIKeyLXYSOYSUTKZNLN-UHFFFAOYSA-N
XLogP3.43
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.43
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

(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid
CID 166021243
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
(5S,7R)-3-(2-fluoro-4-methoxyphenyl)adamantane-1-carboxylic acid
CID 2431648
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 98423421
3-(4-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 5022595
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone
CID 98146707
1-(2-chloro-3,5-dinitrophenyl)adamantane
CID 630670
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
2-(1-adamantyl)-4,6-dinitrobenzonitrile
CID 101288090

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid (CID 162393376) is 3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid is O=C(O)C12CC3CC(C1)CC(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])(C3)C2.
What is the InChIKey of 3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid?
The InChIKey is LXYSOYSUTKZNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c20-15(21)17-7-10-3-11(8-17)6-16(5-10,9-17)13-2-1-12(18(22)23)4-14(13)19(24)25/h1-2,4,10-11H,3,5-9H2,(H,20,21).
What are the key properties of 3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid?
3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dinitrophenyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 162393376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).