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

C18H17ClN4O4 — CID 71435005

IUPACN-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCC(=O)C(/N=N/c1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C18H17ClN4O4/c1-10-4-7-14(16(8-10)23(26)27)21-22-17(12(3)24)18(25)20-15-9-13(19)6-5-11(15)2/h4-9,17H,1-3H3,(H,20,25)/b22-21+
InChIKeyWKNORGATOUQRCK-QURGRASLSA-N
MW388.81 g/mol
LogP4.55
Rot. Bonds6

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

N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide (PubChem CID 71435005) has the molecular formula C18H17ClN4O4 and a molecular weight of 388.81 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
PubChem CID71435005
Molecular FormulaC18H17ClN4O4
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCC(=O)C(/N=N/c1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C18H17ClN4O4/c1-10-4-7-14(16(8-10)23(26)27)21-22-17(12(3)24)18(25)20-15-9-13(19)6-5-11(15)2/h4-9,17H,1-3H3,(H,20,25)/b22-21+
InChIKeyWKNORGATOUQRCK-QURGRASLSA-N
XLogP4.55
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 54.55
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-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 57349604
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941358
(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
N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71372963
N-[2-[(4-chloro-2-nitrophenyl)diazenyl]ethyl]-2,4-dimethylaniline;ethane;methanol
CID 142260442
(2S)-2-[[2-chloro-4-[3-chloro-4-[[(2S)-1-(2-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
CID 99649677
N-(2-methoxyphenyl)-2-[[2-nitro-4-(trioxidanylsulfanyl)phenyl]diazenyl]-3-oxobutanamide
CID 58587331
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7709544
2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide
CID 54209235
N-(3-chloro-2,5-dimethoxyphenyl)-2-[(4-chloro-2-methylphenyl)diazenyl]-3-oxobutanamide
CID 101327095
2-[[2-chloro-4-(3-chloro-4-deuteriophenyl)phenyl]diazenyl]-N-(2,4-dimethylphenyl)-3-oxobutanamide
CID 175782926

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide (CID 71435005) is N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide is CC(=O)C(/N=N/c1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide?
The InChIKey is WKNORGATOUQRCK-QURGRASLSA-N. The full InChI is InChI=1S/C18H17ClN4O4/c1-10-4-7-14(16(8-10)23(26)27)21-22-17(12(3)24)18(25)20-15-9-13(19)6-5-11(15)2/h4-9,17H,1-3H3,(H,20,25)/b22-21+.
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide?
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide has a molecular weight of 388.81 g/mol, XLogP of 4.55, 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-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 71435005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).