N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide

C17H14Cl2N4O4 — CID 57349604

IUPACN-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCC(=O)C(/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C17H14Cl2N4O4/c1-9-3-4-11(18)7-14(9)20-17(25)16(10(2)24)22-21-13-6-5-12(19)8-15(13)23(26)27/h3-8,16H,1-2H3,(H,20,25)/b22-21+
InChIKeyDIXYPHBEUKYULG-QURGRASLSA-N
MW409.23 g/mol
LogP4.89
Rot. Bonds6

About N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide

N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide (PubChem CID 57349604) has the molecular formula C17H14Cl2N4O4 and a molecular weight of 409.23 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
PubChem CID57349604
Molecular FormulaC17H14Cl2N4O4
Molecular Weight409.23 g/mol
Exact Mass408.04
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCC(=O)C(/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C17H14Cl2N4O4/c1-9-3-4-11(18)7-14(9)20-17(25)16(10(2)24)22-21-13-6-5-12(19)8-15(13)23(26)27/h3-8,16H,1-2H3,(H,20,25)/b22-21+
InChIKeyDIXYPHBEUKYULG-QURGRASLSA-N
XLogP4.89
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71435005
(2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 76962189
(2S)-2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 98047869
4-[[1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-nitrobenzenesulfonic acid
CID 21115874
N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71372963
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide
CID 58587331
N-(3-chloro-2,5-dimethoxyphenyl)-2-[(4-chloro-2-methylphenyl)diazenyl]-3-oxobutanamide
CID 101327095
N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol
CID 142260442
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148870

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide (CID 57349604) is N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide is CC(=O)C(/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide?
The InChIKey is DIXYPHBEUKYULG-QURGRASLSA-N. The full InChI is InChI=1S/C17H14Cl2N4O4/c1-9-3-4-11(18)7-14(9)20-17(25)16(10(2)24)22-21-13-6-5-12(19)8-15(13)23(26)27/h3-8,16H,1-2H3,(H,20,25)/b22-21+.
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide?
N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide has a molecular weight of 409.23 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 57349604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).