benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium

C16H17ClN3O3+ — CID 8901362

IUPACbenzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-])Cc1ccccc1
InChIInChI=1S/C16H16ClN3O3/c1-19(10-12-5-3-2-4-6-12)11-16(21)18-14-9-13(17)7-8-15(14)20(22)23/h2-9H,10-11H2,1H3,(H,18,21)/p+1
InChIKeyFHBIFLCYXFPDET-UHFFFAOYSA-O
MW334.78 g/mol
LogP1.90
Rot. Bonds6

About benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium

benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 8901362) has the molecular formula C16H17ClN3O3+ and a molecular weight of 334.78 g/mol. Its IUPAC name is benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID8901362
Molecular FormulaC16H17ClN3O3+
Molecular Weight334.78 g/mol
Exact Mass334.10
IUPAC Namebenzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-])Cc1ccccc1
InChIInChI=1S/C16H16ClN3O3/c1-19(10-12-5-3-2-4-6-12)11-16(21)18-14-9-13(17)7-8-15(14)20(22)23/h2-9H,10-11H2,1H3,(H,18,21)/p+1
InChIKeyFHBIFLCYXFPDET-UHFFFAOYSA-O
XLogP1.90
TPSA76.68 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 ≤ 51.90
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-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(2-ethylanilino)-2-oxoethyl]-methylazanium
CID 9304248
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299
(4-ethylphenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 7830803
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222949
2-(4-benzylpyridin-1-ium-1-yl)-N-(5-chloro-2-nitrophenyl)acetamide
CID 8859525
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024087
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965814
benzyl-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 2412166
(2,3-dichlorophenyl)methyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9039683
1,3-benzodioxol-5-ylmethyl-methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 8746243
N-(5-chloro-2-nitrophenyl)-2-isoquinolin-2-ium-2-ylacetamide
CID 8828624
N-(5-chloro-2-nitrophenyl)-2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393376

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium (CID 8901362) is benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1cc(Cl)ccc1[N+](=O)[O-])Cc1ccccc1.
What is the InChIKey of benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is FHBIFLCYXFPDET-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16ClN3O3/c1-19(10-12-5-3-2-4-6-12)11-16(21)18-14-9-13(17)7-8-15(14)20(22)23/h2-9H,10-11H2,1H3,(H,18,21)/p+1.
What are the key properties of benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium?
benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 334.78 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 8901362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).