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

C18H17ClN4O6 — CID 101328701

IUPACN-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCOc1cccc(N(Cl)C(=O)C(/N=N/c2cccc([N+](=O)[O-])c2)C(C)=O)c1OC
InChIInChI=1S/C18H17ClN4O6/c1-11(24)16(21-20-12-6-4-7-13(10-12)23(26)27)18(25)22(19)14-8-5-9-15(28-2)17(14)29-3/h4-10,16H,1-3H3/b21-20+
InChIKeyVTGFTSOFXKNTIK-QZQOTICOSA-N
MW420.81 g/mol
LogP3.84
Rot. Bonds8

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

N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide (PubChem CID 101328701) has the molecular formula C18H17ClN4O6 and a molecular weight of 420.81 g/mol. Its IUPAC name is N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide.

Molecular Properties

Compound NameN-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
PubChem CID101328701
Molecular FormulaC18H17ClN4O6
Molecular Weight420.81 g/mol
Exact Mass420.08
IUPAC NameN-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
SMILESCOc1cccc(N(Cl)C(=O)C(/N=N/c2cccc([N+](=O)[O-])c2)C(C)=O)c1OC
InChIInChI=1S/C18H17ClN4O6/c1-11(24)16(21-20-12-6-4-7-13(10-12)23(26)27)18(25)22(19)14-8-5-9-15(28-2)17(14)29-3/h4-10,16H,1-3H3/b21-20+
InChIKeyVTGFTSOFXKNTIK-QZQOTICOSA-N
XLogP3.84
TPSA123.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.81
LogP ≤ 53.84
H-Bond Donors ≤ 50
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': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328739
N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328738
N-(5-chloro-2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328740
2-[(3-nitrophenyl)diazenyl]-1-phenylbutane-1,3-dione
CID 13196027
N-chloro-2-[(2-chloro-3,4-dimethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
CID 101328824
N-chloro-2-[(4-chloro-2,3-dimethoxyphenyl)diazenyl]-N-(2,3-diethoxyphenyl)-3-oxobutanamide
CID 101328872
N-chloro-N-(3,5-dimethoxyphenyl)-2-[(2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328700
bis(3-nitrophenyl)diazene
CID 10858607
N-chloro-2-[(4-chloro-2,3-diethoxyphenyl)diazenyl]-N-(3,4-dimethoxyphenyl)-3-oxobutanamide
CID 101328972
N-chloro-2-[(4-chloro-2,5-diethoxyphenyl)diazenyl]-N-(2,5-dimethoxyphenyl)-3-oxobutanamide
CID 101328953
2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide
CID 54209235
1-[(2S)-3-methyl-2-[(3-nitrophenyl)diazenyl]azirin-2-yl]ethanone
CID 124527897

Frequently Asked Questions

What is the IUPAC name of N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide?
The IUPAC name of N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide (CID 101328701) is N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide.
What is the SMILES notation for N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide?
The canonical SMILES for N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide is COc1cccc(N(Cl)C(=O)C(/N=N/c2cccc([N+](=O)[O-])c2)C(C)=O)c1OC.
What is the InChIKey of N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide?
The InChIKey is VTGFTSOFXKNTIK-QZQOTICOSA-N. The full InChI is InChI=1S/C18H17ClN4O6/c1-11(24)16(21-20-12-6-4-7-13(10-12)23(26)27)18(25)22(19)14-8-5-9-15(28-2)17(14)29-3/h4-10,16H,1-3H3/b21-20+.
What are the key properties of N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide?
N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide has a molecular weight of 420.81 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-N-(2,3-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide is sourced from PubChem (CID 101328701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).