N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide

C28H24BrN7O5 — CID 59434988

IUPACN-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
SMILESCCN(CCCN1C(=O)c2ccccc2C1=O)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1
InChIInChI=1S/C28H24BrN7O5/c1-3-34(11-6-12-35-27(38)21-7-4-5-8-22(21)28(35)39)19-9-10-24(25(15-19)31-17(2)37)32-33-26-18(16-30)13-20(36(40)41)14-23(26)29/h4-5,7-10,13-15H,3,6,11-12H2,1-2H3,(H,31,37)/b33-32+
InChIKeyMHLJBZDZRLOAPH-ULIFNZDWSA-N
MW618.45 g/mol
LogP6.12
Rot. Bonds10

About N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide

N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide (PubChem CID 59434988) has the molecular formula C28H24BrN7O5 and a molecular weight of 618.45 g/mol. Its IUPAC name is N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
PubChem CID59434988
Molecular FormulaC28H24BrN7O5
Molecular Weight618.45 g/mol
Exact Mass617.10
IUPAC NameN-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide
SMILESCCN(CCCN1C(=O)c2ccccc2C1=O)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1
InChIInChI=1S/C28H24BrN7O5/c1-3-34(11-6-12-35-27(38)21-7-4-5-8-22(21)28(35)39)19-9-10-24(25(15-19)31-17(2)37)32-33-26-18(16-30)13-20(36(40)41)14-23(26)29/h4-5,7-10,13-15H,3,6,11-12H2,1-2H3,(H,31,37)/b33-32+
InChIKeyMHLJBZDZRLOAPH-ULIFNZDWSA-N
XLogP6.12
TPSA161.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.45
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide?
The IUPAC name of N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide (CID 59434988) is N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide.
What is the SMILES notation for N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide?
The canonical SMILES for N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide is CCN(CCCN1C(=O)c2ccccc2C1=O)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1.
What is the InChIKey of N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide?
The InChIKey is MHLJBZDZRLOAPH-ULIFNZDWSA-N. The full InChI is InChI=1S/C28H24BrN7O5/c1-3-34(11-6-12-35-27(38)21-7-4-5-8-22(21)28(35)39)19-9-10-24(25(15-19)31-17(2)37)32-33-26-18(16-30)13-20(36(40)41)14-23(26)29/h4-5,7-10,13-15H,3,6,11-12H2,1-2H3,(H,31,37)/b33-32+.
What are the key properties of N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide?
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide has a molecular weight of 618.45 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]phenyl]acetamide is sourced from PubChem (CID 59434988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).