1-adamantyl-[(3-nitrophenyl)methyl]azanium

C17H23N2O2+ — CID 7079764

IUPAC1-adamantyl-[(3-nitrophenyl)methyl]azanium
SMILESO=[N+]([O-])c1cccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C17H22N2O2/c20-19(21)16-3-1-2-12(7-16)11-18-17-8-13-4-14(9-17)6-15(5-13)10-17/h1-3,7,13-15,18H,4-6,8-11H2/p+1
InChIKeyBOCVGZIFAMULNU-UHFFFAOYSA-O
MW287.38 g/mol
LogP2.63
Rot. Bonds4

About 1-adamantyl-[(3-nitrophenyl)methyl]azanium

1-adamantyl-[(3-nitrophenyl)methyl]azanium (PubChem CID 7079764) has the molecular formula C17H23N2O2+ and a molecular weight of 287.38 g/mol. Its IUPAC name is 1-adamantyl-[(3-nitrophenyl)methyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[(3-nitrophenyl)methyl]azanium
PubChem CID7079764
Molecular FormulaC17H23N2O2+
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name1-adamantyl-[(3-nitrophenyl)methyl]azanium
SMILESO=[N+]([O-])c1cccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C17H22N2O2/c20-19(21)16-3-1-2-12(7-16)11-18-17-8-13-4-14(9-17)6-15(5-13)10-17/h1-3,7,13-15,18H,4-6,8-11H2/p+1
InChIKeyBOCVGZIFAMULNU-UHFFFAOYSA-O
XLogP2.63
TPSA59.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

1-adamantyl-[(4-nitrophenyl)methyl]azanium
CID 7302684
1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
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2-[(3-nitrophenyl)methyl]oxirane
CID 15181939
1-(2,2-dimethylpropyl)-3-nitrobenzene
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1-nitro-3-[(3-nitrocyclohexa-2,4-dien-1-yl)methyl]benzene
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2-[(3-nitrophenyl)methyl]cyclopentan-1-amine
CID 61381561
sodium 2-(3-nitrophenyl)acetate
CID 20571503
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
2-methyl-1-(3-nitrophenyl)propan-2-amine
CID 65015484
4-[(3-nitrophenyl)methyl]-1,3-dioxolane
CID 54218726
1-cyclopropyl-2-(3-nitrophenyl)ethanone
CID 147564014
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(3-nitrophenyl)methyl]azanium?
The IUPAC name of 1-adamantyl-[(3-nitrophenyl)methyl]azanium (CID 7079764) is 1-adamantyl-[(3-nitrophenyl)methyl]azanium.
What is the SMILES notation for 1-adamantyl-[(3-nitrophenyl)methyl]azanium?
The canonical SMILES for 1-adamantyl-[(3-nitrophenyl)methyl]azanium is O=[N+]([O-])c1cccc(C[NH2+]C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-adamantyl-[(3-nitrophenyl)methyl]azanium?
The InChIKey is BOCVGZIFAMULNU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N2O2/c20-19(21)16-3-1-2-12(7-16)11-18-17-8-13-4-14(9-17)6-15(5-13)10-17/h1-3,7,13-15,18H,4-6,8-11H2/p+1.
What are the key properties of 1-adamantyl-[(3-nitrophenyl)methyl]azanium?
1-adamantyl-[(3-nitrophenyl)methyl]azanium has a molecular weight of 287.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(3-nitrophenyl)methyl]azanium is sourced from PubChem (CID 7079764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).