N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine

C19H19BrI2N4O4 — CID 91580029

IUPACN-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine
SMILESC=CCc1cc(NC(C)=O)c(/N=N/c2c(Br)cc(C)cc2[N+](=O)[O-])cc1OC.II
InChIInChI=1S/C19H19BrN4O4.I2/c1-5-6-13-9-15(21-12(3)25)16(10-18(13)28-4)22-23-19-14(20)7-11(2)8-17(19)24(26)27;1-2/h5,7-10H,1,6H2,2-4H3,(H,21,25);/b23-22+;
InChIKeyIVYMIZVJGYCSOI-PGCQSHBKSA-N
MW701.10 g/mol
LogP7.55
Rot. Bonds7

About N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine

N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine (PubChem CID 91580029) has the molecular formula C19H19BrI2N4O4 and a molecular weight of 701.10 g/mol. Its IUPAC name is N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine.

Molecular Properties

Compound NameN-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine
PubChem CID91580029
Molecular FormulaC19H19BrI2N4O4
Molecular Weight701.10 g/mol
Exact Mass699.87
IUPAC NameN-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine
SMILESC=CCc1cc(NC(C)=O)c(/N=N/c2c(Br)cc(C)cc2[N+](=O)[O-])cc1OC.II
InChIInChI=1S/C19H19BrN4O4.I2/c1-5-6-13-9-15(21-12(3)25)16(10-18(13)28-4)22-23-19-14(20)7-11(2)8-17(19)24(26)27;1-2/h5,7-10H,1,6H2,2-4H3,(H,21,25);/b23-22+;
InChIKeyIVYMIZVJGYCSOI-PGCQSHBKSA-N
XLogP7.55
TPSA106.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.10
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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
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-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate
CID 21118076
N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 102503883
methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate
CID 129215607
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(ethynyl)amino]-4-methoxyphenyl]acetamide
CID 59118942
N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
CID 3018822
N-(5-bromo-2-methoxy-4-nitrophenyl)acetamide
CID 71409389
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
methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 155699051
methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 155148661

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine?
The IUPAC name of N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine (CID 91580029) is N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine.
What is the SMILES notation for N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine?
The canonical SMILES for N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine is C=CCc1cc(NC(C)=O)c(/N=N/c2c(Br)cc(C)cc2[N+](=O)[O-])cc1OC.II.
What is the InChIKey of N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine?
The InChIKey is IVYMIZVJGYCSOI-PGCQSHBKSA-N. The full InChI is InChI=1S/C19H19BrN4O4.I2/c1-5-6-13-9-15(21-12(3)25)16(10-18(13)28-4)22-23-19-14(20)7-11(2)8-17(19)24(26)27;1-2/h5,7-10H,1,6H2,2-4H3,(H,21,25);/b23-22+;.
What are the key properties of N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine?
N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine has a molecular weight of 701.10 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromo-4-methyl-6-nitrophenyl)diazenyl]-4-methoxy-5-prop-2-enylphenyl]acetamide;molecular iodine is sourced from PubChem (CID 91580029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).