(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide

C17H19BrN2O3 — CID 98116279

IUPAC(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H19BrN2O3/c18-17-8-11-4-12(9-17)7-16(6-11,10-17)15(21)19-13-2-1-3-14(5-13)20(22)23/h1-3,5,11-12H,4,6-10H2,(H,19,21)/t11-,12-,16?,17?/m1/s1
InChIKeyLZEJXYVDFWZHME-VDQHWBOFSA-N
MW379.25 g/mol
LogP4.27
Rot. Bonds3

About (5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide

(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide (PubChem CID 98116279) has the molecular formula C17H19BrN2O3 and a molecular weight of 379.25 g/mol. Its IUPAC name is (5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
PubChem CID98116279
Molecular FormulaC17H19BrN2O3
Molecular Weight379.25 g/mol
Exact Mass378.06
IUPAC Name(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C17H19BrN2O3/c18-17-8-11-4-12(9-17)7-16(6-11,10-17)15(21)19-13-2-1-3-14(5-13)20(22)23/h1-3,5,11-12H,4,6-10H2,(H,19,21)/t11-,12-,16?,17?/m1/s1
InChIKeyLZEJXYVDFWZHME-VDQHWBOFSA-N
XLogP4.27
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.25
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide 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-methylphenyl)-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 5022595
(5S,7S)-N-(3-nitrophenyl)-3-(3-nitro-1,2,4-triazol-1-yl)adamantane-1-carboxamide
CID 98268103
3-bromo-N-[3-(methylcarbamoyl)phenyl]adamantane-1-carboxamide
CID 16550312
N-[3-[(2-amino-2-oxoethyl)carbamoyl]phenyl]-3-bromoadamantane-1-carboxamide
CID 55679115
(5S,7R)-3-bromo-N-(4-chlorophenyl)adamantane-1-carboxamide
CID 8762451
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide
CID 9040930
1-[(3-nitrophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 62095390
(5S,7R)-3-bromo-N-(3-fluoro-4-methylphenyl)adamantane-1-carboxamide
CID 7778661
(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7900986
(5S,7S)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 98070297
(5S,7R)-3-bromo-N-(2,3-dimethylquinoxalin-6-yl)adamantane-1-carboxamide
CID 7330846
1-cyano-3-methyl-N-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 80501271

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide (CID 98116279) is (5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)C12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2.
What is the InChIKey of (5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide?
The InChIKey is LZEJXYVDFWZHME-VDQHWBOFSA-N. The full InChI is InChI=1S/C17H19BrN2O3/c18-17-8-11-4-12(9-17)7-16(6-11,10-17)15(21)19-13-2-1-3-14(5-13)20(22)23/h1-3,5,11-12H,4,6-10H2,(H,19,21)/t11-,12-,16?,17?/m1/s1.
What are the key properties of (5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide?
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide has a molecular weight of 379.25 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide is sourced from PubChem (CID 98116279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).