[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride

C11H15Cl2N3O3 — CID 11098862

IUPAC[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.[Cl-]
InChIInChI=1S/C11H14ClN3O3.ClH/c1-15(2,3)7-11(16)13-10-6-8(14(17)18)4-5-9(10)12;/h4-6H,7H2,1-3H3;1H
InChIKeyVZUQGBHFACMSPL-UHFFFAOYSA-N
MW308.17 g/mol
LogP-1.10
Rot. Bonds4

About [2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride

[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride (PubChem CID 11098862) has the molecular formula C11H15Cl2N3O3 and a molecular weight of 308.17 g/mol. Its IUPAC name is [2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride.

Molecular Properties

Compound Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
PubChem CID11098862
Molecular FormulaC11H15Cl2N3O3
Molecular Weight308.17 g/mol
Exact Mass307.05
IUPAC Name[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
SMILESC[N+](C)(C)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.[Cl-]
InChIInChI=1S/C11H14ClN3O3.ClH/c1-15(2,3)7-11(16)13-10-6-8(14(17)18)4-5-9(10)12;/h4-6H,7H2,1-3H3;1H
InChIKeyVZUQGBHFACMSPL-UHFFFAOYSA-N
XLogP-1.10
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.17
LogP ≤ 5-1.10
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
N-(2-chloro-5-nitrophenyl)-2-(4-methylphenyl)acetamide
CID 889214
N-(2-chloro-5-nitrophenyl)-2-(4-chlorophenyl)acetamide
CID 4048119
N-(2-chloro-5-nitrophenyl)-4-hydroxybutanamide
CID 79200872
N-(2-chloro-5-nitrophenyl)-3-(5-methylpyrazol-1-yl)propanamide
CID 19569884
5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 27156159
2-[2-(2-chloro-5-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 112682889
N-(2-chloro-5-nitrophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526489
3-(2-chloro-5-nitrophenyl)-1,1-diethylurea
CID 17257251
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride?
The IUPAC name of [2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride (CID 11098862) is [2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride.
What is the SMILES notation for [2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride?
The canonical SMILES for [2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride is C[N+](C)(C)CC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.[Cl-].
What is the InChIKey of [2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride?
The InChIKey is VZUQGBHFACMSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3.ClH/c1-15(2,3)7-11(16)13-10-6-8(14(17)18)4-5-9(10)12;/h4-6H,7H2,1-3H3;1H.
What are the key properties of [2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride?
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride has a molecular weight of 308.17 g/mol, XLogP of -1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride is sourced from PubChem (CID 11098862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).