methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate

C22H21ClN6O8 — CID 170842542

IUPACmethyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cc(NC(C)=O)c(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2C#N)cc1OC
InChIInChI=1S/C22H21ClN6O8/c1-12(30)25-16-7-18(28(10-20(31)36-3)11-21(32)37-4)19(35-2)8-17(16)26-27-22-13(9-24)5-14(29(33)34)6-15(22)23/h5-8H,10-11H2,1-4H3,(H,25,30)/b27-26+
InChIKeyMNOJJJPQBDUVLE-CYYJNZCTSA-N
MW532.90 g/mol
LogP3.65
Rot. Bonds10

About methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate

methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate (PubChem CID 170842542) has the molecular formula C22H21ClN6O8 and a molecular weight of 532.90 g/mol. Its IUPAC name is methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
PubChem CID170842542
Molecular FormulaC22H21ClN6O8
Molecular Weight532.90 g/mol
Exact Mass532.11
IUPAC Namemethyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
SMILESCOC(=O)CN(CC(=O)OC)c1cc(NC(C)=O)c(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2C#N)cc1OC
InChIInChI=1S/C22H21ClN6O8/c1-12(30)25-16-7-18(28(10-20(31)36-3)11-21(32)37-4)19(35-2)8-17(16)26-27-22-13(9-24)5-14(29(33)34)6-15(22)23/h5-8H,10-11H2,1-4H3,(H,25,30)/b27-26+
InChIKeyMNOJJJPQBDUVLE-CYYJNZCTSA-N
XLogP3.65
TPSA185.82 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.90
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
CID 3018822
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
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
methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate
CID 129215607
2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 90138051
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate
CID 155699071
N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 135772764
methyl 2-[3-acetamido-4-[(2-bromo-6-chloro-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 164979565
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate
CID 21118076
methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 155699051
N-[5-[bis(prop-2-enyl)amino]-2-[(2,6-dicyano-4-nitrophenyl)diazenyl]phenyl]acetamide
CID 14512284
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(ethynyl)amino]-4-methoxyphenyl]acetamide
CID 59118942

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The IUPAC name of methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate (CID 170842542) is methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate.
What is the SMILES notation for methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The canonical SMILES for methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate is COC(=O)CN(CC(=O)OC)c1cc(NC(C)=O)c(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2C#N)cc1OC.
What is the InChIKey of methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate?
The InChIKey is MNOJJJPQBDUVLE-CYYJNZCTSA-N. The full InChI is InChI=1S/C22H21ClN6O8/c1-12(30)25-16-7-18(28(10-20(31)36-3)11-21(32)37-4)19(35-2)8-17(16)26-27-22-13(9-24)5-14(29(33)34)6-15(22)23/h5-8H,10-11H2,1-4H3,(H,25,30)/b27-26+.
What are the key properties of methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate?
methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate has a molecular weight of 532.90 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate is sourced from PubChem (CID 170842542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).