N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide

C17H15ClN4O4 — CID 71372963

IUPACN-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCC(=O)C(/N=N/c1ccc(C)c([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O4/c1-10-3-6-14(9-15(10)22(25)26)20-21-16(11(2)23)17(24)19-13-7-4-12(18)5-8-13/h3-9,16H,1-2H3,(H,19,24)/b21-20+
InChIKeyDKRLCEYTRMTLNM-QZQOTICOSA-N
MW374.78 g/mol
LogP4.24
Rot. Bonds6

About N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide

N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide (PubChem CID 71372963) has the molecular formula C17H15ClN4O4 and a molecular weight of 374.78 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
PubChem CID71372963
Molecular FormulaC17H15ClN4O4
Molecular Weight374.78 g/mol
Exact Mass374.08
IUPAC NameN-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCC(=O)C(/N=N/c1ccc(C)c([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClN4O4/c1-10-3-6-14(9-15(10)22(25)26)20-21-16(11(2)23)17(24)19-13-7-4-12(18)5-8-13/h3-9,16H,1-2H3,(H,19,24)/b21-20+
InChIKeyDKRLCEYTRMTLNM-QZQOTICOSA-N
XLogP4.24
TPSA114.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.24
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
(2S)-N-(4-chlorophenyl)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanamide
CID 98517907
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71435005
(2S)-2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 98047869
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
(2R)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butanamide
CID 76962189
ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide
CID 90704054
(2S)-N-(4-chlorophenyl)-3-oxo-2-[[4-(1,3,4-thiadiazol-2-ylsulfamoyl)phenyl]diazenyl]butanamide
CID 98517861
(2R)-2-[[3-chloro-4-(diethylamino)phenyl]diazenyl]-3-oxo-N-phenylbutanamide
CID 99120067
2-chloro-5-[[1-[4-[[2-[[4-chloro-3-[[4-(chloromethyl)phenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-dimethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[4-(chloromethyl)phenyl]benzamide
CID 101321795

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide (CID 71372963) is N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide is CC(=O)C(/N=N/c1ccc(C)c([N+](=O)[O-])c1)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide?
The InChIKey is DKRLCEYTRMTLNM-QZQOTICOSA-N. The full InChI is InChI=1S/C17H15ClN4O4/c1-10-3-6-14(9-15(10)22(25)26)20-21-16(11(2)23)17(24)19-13-7-4-12(18)5-8-13/h3-9,16H,1-2H3,(H,19,24)/b21-20+.
What are the key properties of N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide?
N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide has a molecular weight of 374.78 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 71372963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).