[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium

C16H16Cl2N3O3+ — CID 7798280

IUPAC[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium
SMILESC[C@@H]([NH2+]Cc1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H15Cl2N3O3/c1-10(19-9-11-3-2-4-12(17)7-11)16(22)20-15-6-5-13(21(23)24)8-14(15)18/h2-8,10,19H,9H2,1H3,(H,20,22)/p+1/t10-/m1/s1
InChIKeyMXFUGKOQWHERSP-SNVBAGLBSA-O
MW369.23 g/mol
LogP2.99
Rot. Bonds6

About [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium

[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium (PubChem CID 7798280) has the molecular formula C16H16Cl2N3O3+ and a molecular weight of 369.23 g/mol. Its IUPAC name is [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium
PubChem CID7798280
Molecular FormulaC16H16Cl2N3O3+
Molecular Weight369.23 g/mol
Exact Mass368.06
IUPAC Name[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium
SMILESC[C@@H]([NH2+]Cc1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H15Cl2N3O3/c1-10(19-9-11-3-2-4-12(17)7-11)16(22)20-15-6-5-13(21(23)24)8-14(15)18/h2-8,10,19H,9H2,1H3,(H,20,22)/p+1/t10-/m1/s1
InChIKeyMXFUGKOQWHERSP-SNVBAGLBSA-O
XLogP2.99
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 ≤ 52.99
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

N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
2-bromo-N-(2-chloro-4-nitrophenyl)butanamide
CID 62856327
[(1S)-2-(2-chloro-4-nitroanilino)-2-oxo-1-phenylethyl]-(3-methylbutyl)azanium
CID 7958084
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-nitrobenzoate
CID 7768392
N-(2-chloro-4-nitrophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
CID 55558194
[2-(2-chloro-4-nitroanilino)-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 8898627
tert-butyl 4-amino-5-(2-chloro-4-nitroanilino)-5-oxopentanoate
CID 170158214
[(2S)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-hydroxybenzoate
CID 9102688
N'-[1-[[1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-N-[1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]butanediamide
CID 162533735

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium?
The IUPAC name of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium (CID 7798280) is [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium.
What is the SMILES notation for [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium?
The canonical SMILES for [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium is C[C@@H]([NH2+]Cc1cccc(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium?
The InChIKey is MXFUGKOQWHERSP-SNVBAGLBSA-O. The full InChI is InChI=1S/C16H15Cl2N3O3/c1-10(19-9-11-3-2-4-12(17)7-11)16(22)20-15-6-5-13(21(23)24)8-14(15)18/h2-8,10,19H,9H2,1H3,(H,20,22)/p+1/t10-/m1/s1.
What are the key properties of [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium?
[(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium has a molecular weight of 369.23 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]azanium is sourced from PubChem (CID 7798280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).