[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate

C18H18BrN3O4 — CID 100914903

IUPAC[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
SMILESO=C(CCCCCBr)Oc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18BrN3O4/c19-13-3-1-2-4-18(23)26-17-11-7-15(8-12-17)21-20-14-5-9-16(10-6-14)22(24)25/h5-12H,1-4,13H2/b21-20+
InChIKeyLKABEVPANMSXAZ-QZQOTICOSA-N
MW420.26 g/mol
LogP5.87
Rot. Bonds9

About [4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate

[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate (PubChem CID 100914903) has the molecular formula C18H18BrN3O4 and a molecular weight of 420.26 g/mol. Its IUPAC name is [4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate.

Molecular Properties

Compound Name[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
PubChem CID100914903
Molecular FormulaC18H18BrN3O4
Molecular Weight420.26 g/mol
Exact Mass419.05
IUPAC Name[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate
SMILESO=C(CCCCCBr)Oc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C18H18BrN3O4/c19-13-3-1-2-4-18(23)26-17-11-7-15(8-12-17)21-20-14-5-9-16(10-6-14)22(24)25/h5-12H,1-4,13H2/b21-20+
InChIKeyLKABEVPANMSXAZ-QZQOTICOSA-N
XLogP5.87
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.26
LogP ≤ 55.87
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) 6-nitrooxyhexanoate
CID 118913821
(4-nitrophenyl) hexacosanoate
CID 10907416
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) 7-aminoheptanoate
CID 131862790
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
bis(4-nitrophenyl) decanedioate;3-nitroprop-1-ene
CID 145459160
methane;6-(4-nitrophenoxy)hexanoyl chloride;(4-nitrophenyl) 6-(4-nitrophenoxy)hexanoate
CID 157292792
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
ethyl-dimethyl-[4-(4-nitrophenoxy)-4-oxobutyl]azanium
CID 176852109
3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate
CID 88551647
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284
[4-[(4-acetylphenyl)diazenyl]phenyl] octanoate
CID 71374793

Frequently Asked Questions

What is the IUPAC name of [4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate?
The IUPAC name of [4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate (CID 100914903) is [4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate.
What is the SMILES notation for [4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate?
The canonical SMILES for [4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate is O=C(CCCCCBr)Oc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate?
The InChIKey is LKABEVPANMSXAZ-QZQOTICOSA-N. The full InChI is InChI=1S/C18H18BrN3O4/c19-13-3-1-2-4-18(23)26-17-11-7-15(8-12-17)21-20-14-5-9-16(10-6-14)22(24)25/h5-12H,1-4,13H2/b21-20+.
What are the key properties of [4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate?
[4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate has a molecular weight of 420.26 g/mol, XLogP of 5.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-nitrophenyl)diazenyl]phenyl] 6-bromohexanoate is sourced from PubChem (CID 100914903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).