(5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane

C17H20BrNO2 — CID 98095527

IUPAC(5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane
SMILESCc1ccc(C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20BrNO2/c1-11-2-3-14(5-15(11)19(20)21)16-6-12-4-13(7-16)9-17(18,8-12)10-16/h2-3,5,12-13H,4,6-10H2,1H3/t12-,13-,16?,17?/m0/s1
InChIKeyMEJHJEXJWUTGCI-SCQRFTTHSA-N
MW350.26 g/mol
LogP4.89
Rot. Bonds2

About (5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane

(5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane (PubChem CID 98095527) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is (5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane.

Molecular Properties

Compound Name(5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane
PubChem CID98095527
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name(5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane
SMILESCc1ccc(C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc1[N+](=O)[O-]
InChIInChI=1S/C17H20BrNO2/c1-11-2-3-14(5-15(11)19(20)21)16-6-12-4-13(7-16)9-17(18,8-12)10-16/h2-3,5,12-13H,4,6-10H2,1H3/t12-,13-,16?,17?/m0/s1
InChIKeyMEJHJEXJWUTGCI-SCQRFTTHSA-N
XLogP4.89
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane 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

(5S,7R)-3-(4-methyl-3-nitrophenyl)adamantan-1-ol
CID 787557
1-(4-methyl-3,5-dinitrophenyl)adamantane
CID 3889640
N-[(5S,7S)-3-(4-methyl-3,5-dinitrophenyl)-1-adamantyl]acetamide
CID 98462509
4-(1-adamantyl)-2,6-dinitrophenol
CID 2834600
1-bromo-3-(4-diphenylphosphorylphenyl)adamantane
CID 158364084
(5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylic acid
CID 1250843
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] (5S,7R)-3-(3,4-dimethylphenyl)adamantane-1-carboxylate
CID 98568729
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
5-(3-chloro-1-adamantyl)-2-methylaniline
CID 2834346
4-methyl-3-nitrophenol
CID 16271
1,4-dimethyl-2-nitrobenzene
CID 20849377

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane?
The IUPAC name of (5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane (CID 98095527) is (5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane.
What is the SMILES notation for (5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane?
The canonical SMILES for (5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane is Cc1ccc(C23C[C@@H]4C[C@H](CC(Br)(C4)C2)C3)cc1[N+](=O)[O-].
What is the InChIKey of (5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane?
The InChIKey is MEJHJEXJWUTGCI-SCQRFTTHSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-11-2-3-14(5-15(11)19(20)21)16-6-12-4-13(7-16)9-17(18,8-12)10-16/h2-3,5,12-13H,4,6-10H2,1H3/t12-,13-,16?,17?/m0/s1.
What are the key properties of (5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane?
(5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane has a molecular weight of 350.26 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane is sourced from PubChem (CID 98095527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).