1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium

C18H23ClN3O3+ — CID 9032339

IUPAC1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22ClN3O3/c19-14-1-2-16(22(24)25)15(6-14)21-17(23)10-20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,20H,3-5,7-10H2,(H,21,23)/p+1
InChIKeyZSERVQVRLSBHQP-UHFFFAOYSA-O
MW364.85 g/mol
LogP2.72
Rot. Bonds5

About 1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium

1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9032339) has the molecular formula C18H23ClN3O3+ and a molecular weight of 364.85 g/mol. Its IUPAC name is 1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium
PubChem CID9032339
Molecular FormulaC18H23ClN3O3+
Molecular Weight364.85 g/mol
Exact Mass364.14
IUPAC Name1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium
SMILESO=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H22ClN3O3/c19-14-1-2-16(22(24)25)15(6-14)21-17(23)10-20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,20H,3-5,7-10H2,(H,21,23)/p+1
InChIKeyZSERVQVRLSBHQP-UHFFFAOYSA-O
XLogP2.72
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 52.72
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

1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium
CID 7536742
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265552
1-adamantyl-[2-(3-nitroanilino)-2-oxoethyl]azanium
CID 9032282
1-adamantyl-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]azanium
CID 9032194
N-(5-chloro-2-nitrophenyl)-2-(cyclooctylamino)acetamide
CID 9265553
2-(azepan-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 7872756
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717254
N-(5-chloro-2-nitrophenyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110877774
2-(1-adamantyl)-N-[(4-chloro-2-nitrophenyl)carbamothioyl]acetamide
CID 4544132
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393379
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 21174367
2-[[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethylamino]-N-ethylacetamide
CID 9433109

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of 1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium (CID 9032339) is 1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for 1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for 1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium is O=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is ZSERVQVRLSBHQP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22ClN3O3/c19-14-1-2-16(22(24)25)15(6-14)21-17(23)10-20-18-7-11-3-12(8-18)5-13(4-11)9-18/h1-2,6,11-13,20H,3-5,7-10H2,(H,21,23)/p+1.
What are the key properties of 1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium?
1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 364.85 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9032339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).