1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium

C18H24N3O3+ — CID 9032282

IUPAC1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O3/c22-17(20-15-2-1-3-16(7-15)21(23)24)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2,(H,20,22)/p+1
InChIKeyRTEBBMJXWHQABT-UHFFFAOYSA-O
MW330.41 g/mol
LogP2.07
Rot. Bonds5

About 1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium

1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9032282) has the molecular formula C18H24N3O3+ and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
PubChem CID9032282
Molecular FormulaC18H24N3O3+
Molecular Weight330.41 g/mol
Exact Mass330.18
IUPAC Name1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H23N3O3/c22-17(20-15-2-1-3-16(7-15)21(23)24)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2,(H,20,22)/p+1
InChIKeyRTEBBMJXWHQABT-UHFFFAOYSA-O
XLogP2.07
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[4-(1-adamantyl)piperazin-1-yl]-N-(3-nitrophenyl)acetamide
CID 17349379
2-[(5S,7R)-3-hydroxy-1-adamantyl]-N-(3-nitrophenyl)acetamide
CID 9040930
1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
CID 17388065
1-adamantyl-[(3-nitrophenyl)methyl]azanium
CID 7079764
1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium
CID 9032339
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
1-adamantyl-[2-(4-bromo-3-methylanilino)-2-oxoethyl]azanium
CID 7536745
2-[4-[2-(3-nitroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3-nitrophenyl)acetamide;hydrochloride
CID 175654144
1-[(2S)-2-(1-adamantyloxy)propyl]-3-(3-nitrophenyl)urea
CID 7357059
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
(5R,7R)-3-bromo-N-(3-nitrophenyl)adamantane-1-carboxamide
CID 98116279
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 98208528

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of 1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium (CID 9032282) is 1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for 1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for 1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium is O=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is RTEBBMJXWHQABT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N3O3/c22-17(20-15-2-1-3-16(7-15)21(23)24)11-19-18-8-12-4-13(9-18)6-14(5-12)10-18/h1-3,7,12-14,19H,4-6,8-11H2,(H,20,22)/p+1.
What are the key properties of 1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium?
1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 330.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9032282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).