3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid

C18H19NO6 — CID 166021243

IUPAC3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid
SMILESO=C(OC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO6/c20-15(13-2-1-3-14(5-13)19(23)24)25-18-8-11-4-12(9-18)7-17(6-11,10-18)16(21)22/h1-3,5,11-12H,4,6-10H2,(H,21,22)
InChIKeyLTPZNEPITGXOED-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.18
Rot. Bonds4

About 3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid

3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid (PubChem CID 166021243) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid
PubChem CID166021243
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid
SMILESO=C(OC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19NO6/c20-15(13-2-1-3-14(5-13)19(23)24)25-18-8-11-4-12(9-18)7-17(6-11,10-18)16(21)22/h1-3,5,11-12H,4,6-10H2,(H,21,22)
InChIKeyLTPZNEPITGXOED-UHFFFAOYSA-N
XLogP3.18
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.18
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-(3-nitrobenzoyl)oxyadamantane-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-nitrobenzoyl)oxyadamantane-1-carboxylate
CID 166021228
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
formyl 3-nitrobenzoate
CID 151361935
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7471523
N-[(E)-1-(3-nitrophenyl)ethylideneamino]adamantane-1-carboxamide
CID 18528037
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
(3-nitrophenyl) (5S,7R)-3-chloroadamantane-1-carboxylate
CID 8881373
ethane;methyl 3-nitrobenzoate
CID 166455377
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
CID 160632488
(cyclohexylamino) 3-nitrobenzoate
CID 87667108
2-(3-nitrobenzoyl)cyclopropane-1-carboxylic acid
CID 23458570

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid?
The IUPAC name of 3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid (CID 166021243) is 3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid.
What is the SMILES notation for 3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid?
The canonical SMILES for 3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid is O=C(OC12CC3CC(C1)CC(C(=O)O)(C3)C2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid?
The InChIKey is LTPZNEPITGXOED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c20-15(13-2-1-3-14(5-13)19(23)24)25-18-8-11-4-12(9-18)7-17(6-11,10-18)16(21)22/h1-3,5,11-12H,4,6-10H2,(H,21,22).
What are the key properties of 3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid?
3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrobenzoyl)oxyadamantane-1-carboxylic acid is sourced from PubChem (CID 166021243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).