(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol

C17H21NO3 — CID 787557

IUPAC(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21NO3/c1-11-2-3-14(5-15(11)18(20)21)16-6-12-4-13(7-16)9-17(19,8-12)10-16/h2-3,5,12-13,19H,4,6-10H2,1H3/t12-,13+,16?,17?
InChIKeyMUIITBPPNOOWNI-ZPVISIIKSA-N
MW287.36 g/mol
LogP3.49
Rot. Bonds2

About (5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol

(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol (PubChem CID 787557) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is (5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol.

Molecular Properties

Compound Name(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol
PubChem CID787557
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21NO3/c1-11-2-3-14(5-15(11)18(20)21)16-6-12-4-13(7-16)9-17(19,8-12)10-16/h2-3,5,12-13,19H,4,6-10H2,1H3/t12-,13+,16?,17?
InChIKeyMUIITBPPNOOWNI-ZPVISIIKSA-N
XLogP3.49
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.49
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'}

Analyze (5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol?
The IUPAC name of (5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol (CID 787557) is (5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol.
What is the SMILES notation for (5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol?
The canonical SMILES for (5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol is Cc1ccc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of (5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol?
The InChIKey is MUIITBPPNOOWNI-ZPVISIIKSA-N. The full InChI is InChI=1S/C17H21NO3/c1-11-2-3-14(5-15(11)18(20)21)16-6-12-4-13(7-16)9-17(19,8-12)10-16/h2-3,5,12-13,19H,4,6-10H2,1H3/t12-,13+,16?,17?.
What are the key properties of (5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol?
(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol has a molecular weight of 287.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol is sourced from PubChem (CID 787557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).