methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate

C21H23BrN6O9 — CID 21118076

IUPACmethyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate
SMILESCOC(=O)CCN(CCO)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H23BrN6O9/c1-12(30)23-15-10-17(26(6-7-29)5-4-20(31)37-3)19(36-2)11-16(15)24-25-21-14(22)8-13(27(32)33)9-18(21)28(34)35/h8-11,29H,4-7H2,1-3H3,(H,23,30)/b25-24+
InChIKeyZOWVFNSUMOEMSW-OCOZRVBESA-N
MW583.35 g/mol
LogP4.01
Rot. Bonds12

About methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate

methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate (PubChem CID 21118076) has the molecular formula C21H23BrN6O9 and a molecular weight of 583.35 g/mol. Its IUPAC name is methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate
PubChem CID21118076
Molecular FormulaC21H23BrN6O9
Molecular Weight583.35 g/mol
Exact Mass582.07
IUPAC Namemethyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate
SMILESCOC(=O)CCN(CCO)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H23BrN6O9/c1-12(30)23-15-10-17(26(6-7-29)5-4-20(31)37-3)19(36-2)11-16(15)24-25-21-14(22)8-13(27(32)33)9-18(21)28(34)35/h8-11,29H,4-7H2,1-3H3,(H,23,30)/b25-24+
InChIKeyZOWVFNSUMOEMSW-OCOZRVBESA-N
XLogP4.01
TPSA199.10 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.35
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate
CID 155699071
methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate
CID 129215607
N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 102503883
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(ethynyl)amino]-4-methoxyphenyl]acetamide
CID 59118942
N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 135772764
methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 155699051
2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 90138051
N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
CID 3018822
methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 170842542
2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-butyl-3-methoxy-5-methylanilino]ethanol
CID 88787908
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)-4-methoxyphenyl]acetamide;N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[ethyl(methyl)amino]-4-methoxyphenyl]acetamide;N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide;N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide;2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
CID 160939802
N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 155699021

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate?
The IUPAC name of methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate (CID 21118076) is methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate.
What is the SMILES notation for methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate?
The canonical SMILES for methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate is COC(=O)CCN(CCO)c1cc(NC(C)=O)c(/N=N/c2c(Br)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate?
The InChIKey is ZOWVFNSUMOEMSW-OCOZRVBESA-N. The full InChI is InChI=1S/C21H23BrN6O9/c1-12(30)23-15-10-17(26(6-7-29)5-4-20(31)37-3)19(36-2)11-16(15)24-25-21-14(22)8-13(27(32)33)9-18(21)28(34)35/h8-11,29H,4-7H2,1-3H3,(H,23,30)/b25-24+.
What are the key properties of methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate?
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate has a molecular weight of 583.35 g/mol, XLogP of 4.01, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate is sourced from PubChem (CID 21118076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).