[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium

C16H16Cl2N3O3+ — CID 9254285

IUPAC[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl2N3O3/c1-10(12-7-6-11(17)8-13(12)18)19-9-16(22)20-14-4-2-3-5-15(14)21(23)24/h2-8,10,19H,9H2,1H3,(H,20,22)/p+1/t10-/m1/s1
InChIKeyQYQRBYUWMWCSGO-SNVBAGLBSA-O
MW369.23 g/mol
LogP3.16
Rot. Bonds6

About [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium

[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium (PubChem CID 9254285) has the molecular formula C16H16Cl2N3O3+ and a molecular weight of 369.23 g/mol. Its IUPAC name is [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
PubChem CID9254285
Molecular FormulaC16H16Cl2N3O3+
Molecular Weight369.23 g/mol
Exact Mass368.06
IUPAC Name[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
SMILESC[C@@H]([NH2+]CC(=O)Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H15Cl2N3O3/c1-10(12-7-6-11(17)8-13(12)18)19-9-16(22)20-14-4-2-3-5-15(14)21(23)24/h2-8,10,19H,9H2,1H3,(H,20,22)/p+1/t10-/m1/s1
InChIKeyQYQRBYUWMWCSGO-SNVBAGLBSA-O
XLogP3.16
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 53.16
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-(2,4-dichlorophenyl)ethyl]-[2-(2-methylanilino)-2-oxoethyl]azanium
CID 9253961
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(2-nitrophenyl)acetamide
CID 9254284
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 9254131
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(1R)-1-(4-propan-2-ylphenyl)ethyl]azanium
CID 9262403
[2-(2-chloro-4-methylanilino)-2-oxoethyl]-[(1R)-1-(2,4-dichlorophenyl)ethyl]azanium
CID 9254039
(4-chlorophenyl)methyl-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 7104104
[(1S)-1-(2-chlorophenyl)ethyl]-[2-(2-methoxy-4-nitroanilino)-2-oxoethyl]azanium
CID 9307131
[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium
CID 9001247
[2-(2,4-dichloroanilino)-2-oxoethyl]-[(1R)-1-naphthalen-1-ylethyl]azanium
CID 9397333
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-[(1S)-1-(2-chlorophenyl)ethyl]azanium
CID 9307077
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]azanium
CID 9253655
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8898627

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The IUPAC name of [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium (CID 9254285) is [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium is C[C@@H]([NH2+]CC(=O)Nc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium?
The InChIKey is QYQRBYUWMWCSGO-SNVBAGLBSA-O. The full InChI is InChI=1S/C16H15Cl2N3O3/c1-10(12-7-6-11(17)8-13(12)18)19-9-16(22)20-14-4-2-3-5-15(14)21(23)24/h2-8,10,19H,9H2,1H3,(H,20,22)/p+1/t10-/m1/s1.
What are the key properties of [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium?
[(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium has a molecular weight of 369.23 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2,4-dichlorophenyl)ethyl]-[2-(2-nitroanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 9254285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).