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

C18H17ClN4O6 — CID 101328738

IUPACN-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCOc1cc(NC(=O)C(/N=N/c2cccc([N+](=O)[O-])c2)C(C)=O)cc(Cl)c1OC
InChIInChI=1S/C18H17ClN4O6/c1-10(24)16(22-21-11-5-4-6-13(7-11)23(26)27)18(25)20-12-8-14(19)17(29-3)15(9-12)28-2/h4-9,16H,1-3H3,(H,20,25)/b22-21+
InChIKeyDFHIAOPTFJWHPB-QURGRASLSA-N
MW420.81 g/mol
LogP3.95
Rot. Bonds8

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

N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide (PubChem CID 101328738) has the molecular formula C18H17ClN4O6 and a molecular weight of 420.81 g/mol. Its IUPAC name is N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
PubChem CID101328738
Molecular FormulaC18H17ClN4O6
Molecular Weight420.81 g/mol
Exact Mass420.08
IUPAC NameN-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCOc1cc(NC(=O)C(/N=N/c2cccc([N+](=O)[O-])c2)C(C)=O)cc(Cl)c1OC
InChIInChI=1S/C18H17ClN4O6/c1-10(24)16(22-21-11-5-4-6-13(7-11)23(26)27)18(25)20-12-8-14(19)17(29-3)15(9-12)28-2/h4-9,16H,1-3H3,(H,20,25)/b22-21+
InChIKeyDFHIAOPTFJWHPB-QURGRASLSA-N
XLogP3.95
TPSA132.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328740
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328739
N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328701
N-(2-chloro-3,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329158
2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 13196027
N-(4-chloro-2,6-dimethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329170
2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide
CID 54209235
ethane;nitromethane;3-oxo-N-phenyl-2-phenyldiazenylbutanamide
CID 90704054
N-(4-chlorophenyl)-2-[(4-methyl-3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71372963
N-(5-chloro-2,3-diethoxyphenyl)-2-[(3-chloro-4,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329327
(2S)-N-(3-chloro-4-methoxyphenyl)-2-(2-chloro-4-nitrophenoxy)propanamide
CID 8956892
N-(3-chloro-2,6-dimethoxyphenyl)-2-[(4-chloro-2,5-dimethoxyphenyl)diazenyl]-3-oxobutanamide
CID 101329196

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide (CID 101328738) is N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide is COc1cc(NC(=O)C(/N=N/c2cccc([N+](=O)[O-])c2)C(C)=O)cc(Cl)c1OC.
What is the InChIKey of N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide?
The InChIKey is DFHIAOPTFJWHPB-QURGRASLSA-N. The full InChI is InChI=1S/C18H17ClN4O6/c1-10(24)16(22-21-11-5-4-6-13(7-11)23(26)27)18(25)20-12-8-14(19)17(29-3)15(9-12)28-2/h4-9,16H,1-3H3,(H,20,25)/b22-21+.
What are the key properties of N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide?
N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide has a molecular weight of 420.81 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 101328738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).