[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium

C16H23ClN3O3+ — CID 9265552

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium
SMILESO=C(C[NH2+]C1CCCCCCC1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H22ClN3O3/c17-12-8-9-15(20(22)23)14(10-12)19-16(21)11-18-13-6-4-2-1-3-5-7-13/h8-10,13,18H,1-7,11H2,(H,19,21)/p+1
InChIKeyCANJEUOGFKZKMD-UHFFFAOYSA-O
MW340.83 g/mol
LogP2.86
Rot. Bonds5

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium

[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium (PubChem CID 9265552) has the molecular formula C16H23ClN3O3+ and a molecular weight of 340.83 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium
PubChem CID9265552
Molecular FormulaC16H23ClN3O3+
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium
SMILESO=C(C[NH2+]C1CCCCCCC1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H22ClN3O3/c17-12-8-9-15(20(22)23)14(10-12)19-16(21)11-18-13-6-4-2-1-3-5-7-13/h8-10,13,18H,1-7,11H2,(H,19,21)/p+1
InChIKeyCANJEUOGFKZKMD-UHFFFAOYSA-O
XLogP2.86
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 52.86
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

N-(5-chloro-2-nitrophenyl)-2-(cyclooctylamino)acetamide
CID 9265553
[2-(4-chloro-2-methylanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265532
1-adamantyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]azanium
CID 9032339
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)azepane-2-carboxamide
CID 64563599
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
N-(5-chloro-2-nitrophenyl)-2-(3-hydroxypiperidin-1-yl)acetamide
CID 110877774
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 9393379
2-(5-chloro-2-nitroanilino)-2-cyclopropylacetic acid
CID 115469364
2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide
CID 60646934

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium (CID 9265552) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium is O=C(C[NH2+]C1CCCCCCC1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium?
The InChIKey is CANJEUOGFKZKMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22ClN3O3/c17-12-8-9-15(20(22)23)14(10-12)19-16(21)11-18-13-6-4-2-1-3-5-7-13/h8-10,13,18H,1-7,11H2,(H,19,21)/p+1.
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium has a molecular weight of 340.83 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl]-cyclooctylazanium is sourced from PubChem (CID 9265552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).