1-bromo-3-(4-nitrophenyl)adamantane

C16H18BrNO2 — CID 2728842

IUPAC1-bromo-3-(4-nitrophenyl)adamantane
SMILESO=[N+]([O-])c1ccc(C23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C16H18BrNO2/c17-16-8-11-5-12(9-16)7-15(6-11,10-16)13-1-3-14(4-2-13)18(19)20/h1-4,11-12H,5-10H2
InChIKeyZTTYOYSLNBHBFP-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.58
Rot. Bonds2

About 1-bromo-3-(4-nitrophenyl)adamantane

1-bromo-3-(4-nitrophenyl)adamantane (PubChem CID 2728842) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-bromo-3-(4-nitrophenyl)adamantane.

Molecular Properties

Compound Name1-bromo-3-(4-nitrophenyl)adamantane
PubChem CID2728842
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name1-bromo-3-(4-nitrophenyl)adamantane
SMILESO=[N+]([O-])c1ccc(C23CC4CC(CC(Br)(C4)C2)C3)cc1
InChIInChI=1S/C16H18BrNO2/c17-16-8-11-5-12(9-16)7-15(6-11,10-16)13-1-3-14(4-2-13)18(19)20/h1-4,11-12H,5-10H2
InChIKeyZTTYOYSLNBHBFP-UHFFFAOYSA-N
XLogP4.58
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.58
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'}

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Related Compounds

(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473
(5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 6923756
(5S,7S)-1-bromo-3-(4-methyl-3-nitrophenyl)adamantane
CID 98095527
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
(4-nitrophenyl) (5S,7R)-3-bromoadamantane-1-carboxylate
CID 7900986
N-hydroxy-2-[(5R,7S)-3-(4-nitrophenyl)-1-adamantyl]acetamide
CID 71524758
benzyl (5S,7S)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 98423421
1-bromo-3-(4-diphenylphosphorylphenyl)adamantane
CID 158364084
morpholin-4-yl-[(5R,7R)-3-(4-nitrophenyl)-1-adamantyl]methanone
CID 98146707
methyl 2-[[3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 5229640
(5S,7R)-N-(2-cyanoethyl)-3-(4-nitrophenyl)adamantane-1-carboxamide
CID 46201205
methyl (2S)-2-[[(5R,7R)-3-(4-nitrophenyl)adamantane-1-carbonyl]amino]propanoate
CID 98144150

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(4-nitrophenyl)adamantane?
The IUPAC name of 1-bromo-3-(4-nitrophenyl)adamantane (CID 2728842) is 1-bromo-3-(4-nitrophenyl)adamantane.
What is the SMILES notation for 1-bromo-3-(4-nitrophenyl)adamantane?
The canonical SMILES for 1-bromo-3-(4-nitrophenyl)adamantane is O=[N+]([O-])c1ccc(C23CC4CC(CC(Br)(C4)C2)C3)cc1.
What is the InChIKey of 1-bromo-3-(4-nitrophenyl)adamantane?
The InChIKey is ZTTYOYSLNBHBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-16-8-11-5-12(9-16)7-15(6-11,10-16)13-1-3-14(4-2-13)18(19)20/h1-4,11-12H,5-10H2.
What are the key properties of 1-bromo-3-(4-nitrophenyl)adamantane?
1-bromo-3-(4-nitrophenyl)adamantane has a molecular weight of 336.23 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(4-nitrophenyl)adamantane is sourced from PubChem (CID 2728842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).