N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide

C25H31BrN6O3 — CID 88695791

IUPACN-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
SMILESCCCCCN(CCCCC)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1
InChIInChI=1S/C25H31BrN6O3/c1-4-6-8-12-31(13-9-7-5-2)20-10-11-23(24(16-20)28-18(3)33)29-30-25-19(17-27)14-21(32(34)35)15-22(25)26/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,28,33)/b30-29+
InChIKeyKRMYDNNFEYOOBX-QVIHXGFCSA-N
MW543.47 g/mol
LogP7.79
Rot. Bonds13

About N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide

N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide (PubChem CID 88695791) has the molecular formula C25H31BrN6O3 and a molecular weight of 543.47 g/mol. Its IUPAC name is N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
PubChem CID88695791
Molecular FormulaC25H31BrN6O3
Molecular Weight543.47 g/mol
Exact Mass542.16
IUPAC NameN-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
SMILESCCCCCN(CCCCC)c1ccc(/N=N/c2c(Br)cc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1
InChIInChI=1S/C25H31BrN6O3/c1-4-6-8-12-31(13-9-7-5-2)20-10-11-23(24(16-20)28-18(3)33)29-30-25-19(17-27)14-21(32(34)35)15-22(25)26/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,28,33)/b30-29+
InChIKeyKRMYDNNFEYOOBX-QVIHXGFCSA-N
XLogP7.79
TPSA123.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.47
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide?
The IUPAC name of N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide (CID 88695791) is N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide.
What is the SMILES notation for N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide?
The canonical SMILES for N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide is CCCCCN(CCCCC)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-(dipentylamino)phenyl]acetamide?
The InChIKey is KRMYDNNFEYOOBX-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H31BrN6O3/c1-4-6-8-12-31(13-9-7-5-2)20-10-11-23(24(16-20)28-18(3)33)29-30-25-19(17-27)14-21(32(34)35)15-22(25)26/h10-11,14-16H,4-9,12-13H2,1-3H3,(H,28,33)/b30-29+.
What are the key properties of N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide?
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide has a molecular weight of 543.47 g/mol, XLogP of 7.79, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide is sourced from PubChem (CID 88695791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).