3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid

C18H20N2O6 — CID 2843295

IUPAC3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])cc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6/c1-10-14(19(23)24)3-13(4-15(10)20(25)26)17-5-11-2-12(6-17)8-18(7-11,9-17)16(21)22/h3-4,11-12H,2,5-9H2,1H3,(H,21,22)
InChIKeyFNQFFVCHYAOWHD-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.73
Rot. Bonds4

About 3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid

3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid (PubChem CID 2843295) has the molecular formula C18H20N2O6 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid
PubChem CID2843295
Molecular FormulaC18H20N2O6
Molecular Weight360.37 g/mol
Exact Mass360.13
IUPAC Name3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid
SMILESCc1c([N+](=O)[O-])cc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C18H20N2O6/c1-10-14(19(23)24)3-13(4-15(10)20(25)26)17-5-11-2-12(6-17)8-18(7-11,9-17)16(21)22/h3-4,11-12H,2,5-9H2,1H3,(H,21,22)
InChIKeyFNQFFVCHYAOWHD-UHFFFAOYSA-N
XLogP3.73
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.73
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'}

Analyze 3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-Nitrophenyl)tricyclo[3.3.1.13,7]decane-1-acetic acid
CID 3333905
(1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-11-[(2,4-dinitrophenyl)methylidene]-1,2,6a,6b,9,9,12a-heptamethyl-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 127032196
(1S,2R,4aS,6aR,6aS,6bR,8aR,11E,12aR,14bS)-1,2,6a,6b,9,9,12a-heptamethyl-11-[(2-nitrophenyl)methylidene]-10-oxo-2,3,4,5,6,6a,7,8,8a,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
CID 127034204
(1R,4aS,10aR)-1,4a-dimethyl-6,8-dinitro-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44580586
(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-(3-nitrophenyl)-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysene-3a-carboxylic acid
CID 171356982
3-(4-Nitrophenyl)adamantane-1-carboxylic acid
CID 2737411
Methyl 3-(4-nitrophenyl)adamantane-1-carboxylate
CID 2843498
3-(4-Methyl-3-nitrophenyl)adamantan-1-ol
CID 2834345
(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol
CID 787557
Methyl 3-(4-nitrophenyl)-1-adamantaneacetate
CID 2843871
3-[4-(3-Carboxy-5,7-dimethyladamantan-1-yl)-2-nitrophenyl]-5,7-dimethyladamantane-1-carboxylic acid
CID 172994947
2-[3-(2,4-Dinitrophenyl)-1-adamantyl]acetic acid
CID 19962725

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid?
The IUPAC name of 3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid (CID 2843295) is 3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid is Cc1c([N+](=O)[O-])cc(C23CC4CC(CC(C(=O)O)(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid?
The InChIKey is FNQFFVCHYAOWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6/c1-10-14(19(23)24)3-13(4-15(10)20(25)26)17-5-11-2-12(6-17)8-18(7-11,9-17)16(21)22/h3-4,11-12H,2,5-9H2,1H3,(H,21,22).
What are the key properties of 3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid?
3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid has a molecular weight of 360.37 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-3,5-dinitrophenyl)adamantane-1-carboxylic acid is sourced from PubChem (CID 2843295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).