[2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate

C18H14BrN3O4 — CID 86083993

IUPAC[2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate
SMILESC#CCCCC(=O)Oc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H14BrN3O4/c1-2-3-4-5-18(23)26-17-11-8-14(12-16(17)19)21-20-13-6-9-15(10-7-13)22(24)25/h1,6-12H,3-5H2/b21-20+
InChIKeySWLLVPGERRVNMK-QZQOTICOSA-N
MW416.23 g/mol
LogP5.48
Rot. Bonds7

About [2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate

[2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate (PubChem CID 86083993) has the molecular formula C18H14BrN3O4 and a molecular weight of 416.23 g/mol. Its IUPAC name is [2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate.

Molecular Properties

Compound Name[2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate
PubChem CID86083993
Molecular FormulaC18H14BrN3O4
Molecular Weight416.23 g/mol
Exact Mass415.02
IUPAC Name[2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate
SMILESC#CCCCC(=O)Oc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1Br
InChIInChI=1S/C18H14BrN3O4/c1-2-3-4-5-18(23)26-17-11-8-14(12-16(17)19)21-20-13-6-9-15(10-7-13)22(24)25/h1,6-12H,3-5H2/b21-20+
InChIKeySWLLVPGERRVNMK-QZQOTICOSA-N
XLogP5.48
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.23
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate?
The IUPAC name of [2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate (CID 86083993) is [2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate.
What is the SMILES notation for [2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate?
The canonical SMILES for [2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate is C#CCCCC(=O)Oc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1Br.
What is the InChIKey of [2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate?
The InChIKey is SWLLVPGERRVNMK-QZQOTICOSA-N. The full InChI is InChI=1S/C18H14BrN3O4/c1-2-3-4-5-18(23)26-17-11-8-14(12-16(17)19)21-20-13-6-9-15(10-7-13)22(24)25/h1,6-12H,3-5H2/b21-20+.
What are the key properties of [2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate?
[2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate has a molecular weight of 416.23 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(4-nitrophenyl)diazenyl]phenyl] hex-5-ynoate is sourced from PubChem (CID 86083993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).