[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

C16H17ClN3O3+ — CID 8898627

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C16H16ClN3O3/c1-11(12-5-3-2-4-6-12)18-10-16(21)19-15-8-7-13(20(22)23)9-14(15)17/h2-9,11,18H,10H2,1H3,(H,19,21)/p+1/t11-/m0/s1
InChIKeyJRUPGCONNROUFJ-NSHDSACASA-O
MW334.78 g/mol
LogP2.51
Rot. Bonds6

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium

[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (PubChem CID 8898627) has the molecular formula C16H17ClN3O3+ and a molecular weight of 334.78 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
PubChem CID8898627
Molecular FormulaC16H17ClN3O3+
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
SMILESC[C@H]([NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1
InChIInChI=1S/C16H16ClN3O3/c1-11(12-5-3-2-4-6-12)18-10-16(21)19-15-8-7-13(20(22)23)9-14(15)17/h2-9,11,18H,10H2,1H3,(H,19,21)/p+1/t11-/m0/s1
InChIKeyJRUPGCONNROUFJ-NSHDSACASA-O
XLogP2.51
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 52.51
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

[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9336372
[(1R)-1-(3-chlorophenyl)ethyl]-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9331546
[(1S)-1-(4-chlorophenyl)ethyl]-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]azanium
CID 9336345
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
CID 9307131
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium
CID 7958084
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
CID 9262403
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1S)-1-(4-chlorophenyl)ethyl]azanium
CID 9335785
[2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl] 2-methylpropanoate
CID 42963091
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037855
N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium (CID 8898627) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is C[C@H]([NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
The InChIKey is JRUPGCONNROUFJ-NSHDSACASA-O. The full InChI is InChI=1S/C16H16ClN3O3/c1-11(12-5-3-2-4-6-12)18-10-16(21)19-15-8-7-13(20(22)23)9-14(15)17/h2-9,11,18H,10H2,1H3,(H,19,21)/p+1/t11-/m0/s1.
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium has a molecular weight of 334.78 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium is sourced from PubChem (CID 8898627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).