[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium

C17H17Cl2N4O4+ — CID 9037855

IUPAC[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1Cl)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16Cl2N4O4/c1-22(9-16(24)20-14-5-3-2-4-12(14)18)10-17(25)21-15-7-6-11(23(26)27)8-13(15)19/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25)/p+1
InChIKeyFYJWGJJRRQRCRN-UHFFFAOYSA-O
MW412.25 g/mol
LogP1.99
Rot. Bonds7

About [2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium

[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9037855) has the molecular formula C17H17Cl2N4O4+ and a molecular weight of 412.25 g/mol. Its IUPAC name is [2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
PubChem CID9037855
Molecular FormulaC17H17Cl2N4O4+
Molecular Weight412.25 g/mol
Exact Mass411.06
IUPAC Name[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium
SMILESC[NH+](CC(=O)Nc1ccccc1Cl)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C17H16Cl2N4O4/c1-22(9-16(24)20-14-5-3-2-4-12(14)18)10-17(25)21-15-7-6-11(23(26)27)8-13(15)19/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25)/p+1
InChIKeyFYJWGJJRRQRCRN-UHFFFAOYSA-O
XLogP1.99
TPSA105.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.25
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-chloro-4-nitroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339514
[2-(2-chloroanilino)-2-oxoethyl]-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 9037777
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(3-methoxyphenyl)methyl]-methylazanium
CID 8794772
N-(2-chloro-4-nitrophenyl)-2-(methylamino)acetamide
CID 43218215
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(2-methoxy-5-methylphenyl)methyl]-methylazanium
CID 8805390
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024107
N-(2-chloro-4-nitrophenyl)-2-(prop-2-ynylamino)acetamide
CID 78908576
2-(tert-butylamino)-N-(2-chloro-4-nitrophenyl)acetamide
CID 27150066
N-(2-chloro-4-nitrophenyl)-4-hydroxypentanamide
CID 79200154
2-[benzyl(methyl)amino]-N-(2-chloro-4-nitrophenyl)acetamide
CID 8901305
methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]-[(2-methylphenyl)methyl]azanium
CID 8964419
[2-(2-chloroanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2698061

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium (CID 9037855) is [2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium is C[NH+](CC(=O)Nc1ccccc1Cl)CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is FYJWGJJRRQRCRN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16Cl2N4O4/c1-22(9-16(24)20-14-5-3-2-4-12(14)18)10-17(25)21-15-7-6-11(23(26)27)8-13(15)19/h2-8H,9-10H2,1H3,(H,20,24)(H,21,25)/p+1.
What are the key properties of [2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium?
[2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 412.25 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloroanilino)-2-oxoethyl]-[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9037855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).