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

C17H20N2O5 — CID 7312786

IUPAC(5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol
SMILESCc1c([N+](=O)[O-])cc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O5/c1-10-14(18(21)22)3-13(4-15(10)19(23)24)16-5-11-2-12(6-16)8-17(20,7-11)9-16/h3-4,11-12,20H,2,5-9H2,1H3/t11-,12+,16?,17?
InChIKeyQZCGRESNHGDWAY-GKUGFIGPSA-N
MW332.36 g/mol
LogP3.39
Rot. Bonds3

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

(5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol (PubChem CID 7312786) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is (5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol.

Molecular Properties

Compound Name(5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol
PubChem CID7312786
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name(5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol
SMILESCc1c([N+](=O)[O-])cc(C23C[C@@H]4C[C@@H](CC(O)(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O5/c1-10-14(18(21)22)3-13(4-15(10)19(23)24)16-5-11-2-12(6-16)8-17(20,7-11)9-16/h3-4,11-12,20H,2,5-9H2,1H3/t11-,12+,16?,17?
InChIKeyQZCGRESNHGDWAY-GKUGFIGPSA-N
XLogP3.39
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol?
The IUPAC name of (5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol (CID 7312786) is (5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol.
What is the SMILES notation for (5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol?
The canonical SMILES for (5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol is Cc1c([N+](=O)[O-])cc(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-3,5-dinitrophenyl)adamantan-1-ol?
The InChIKey is QZCGRESNHGDWAY-GKUGFIGPSA-N. The full InChI is InChI=1S/C17H20N2O5/c1-10-14(18(21)22)3-13(4-15(10)19(23)24)16-5-11-2-12(6-16)8-17(20,7-11)9-16/h3-4,11-12,20H,2,5-9H2,1H3/t11-,12+,16?,17?.
What are the key properties of (5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol?
(5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol has a molecular weight of 332.36 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-(4-methyl-3,5-dinitrophenyl)adamantan-1-ol is sourced from PubChem (CID 7312786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).