2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol

C25H35N3O3 — CID 135708768

IUPAC2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2cc(C)ccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H35N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-21-15-16-22(24(19-21)28(30)31)26-27-23-18-20(2)14-17-25(23)29/h14-19,29H,3-13H2,1-2H3/b27-26+
InChIKeyVUNQDPKDUOAOQL-CYYJNZCTSA-N
MW425.57 g/mol
LogP8.49
Rot. Bonds14

About 2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol

2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol (PubChem CID 135708768) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol.

Molecular Properties

Compound Name2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
PubChem CID135708768
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
SMILESCCCCCCCCCCCCc1ccc(/N=N/c2cc(C)ccc2O)c([N+](=O)[O-])c1
InChIInChI=1S/C25H35N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-21-15-16-22(24(19-21)28(30)31)26-27-23-18-20(2)14-17-25(23)29/h14-19,29H,3-13H2,1-2H3/b27-26+
InChIKeyVUNQDPKDUOAOQL-CYYJNZCTSA-N
XLogP8.49
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

2-nitro-4-octadecylphenol
CID 19847264
2-[(2-hydroxy-5-pentylphenyl)diazenyl]-4-pentylphenol
CID 177435074
4-decyl-2-[(4-methylphenyl)diazenyl]phenol
CID 4606730
2-[(4-chloro-2-nitrophenyl)diazenyl]-4-(3-hydroxypropyl)phenol
CID 135554929
2,4-dinitro-3-pentadecylphenol
CID 102468325
N-[4-[4-[(4-dodecyl-2-nitrophenyl)diazenyl]phenyl]butyl]-N-[(2-methylpropan-2-yl)oxy]formamide
CID 57020215
1-azido-4-butyl-2-nitrobenzene
CID 150606918
1-[4-[(5-hexyl-2-hydroxyphenyl)diazenyl]phenyl]ethanone
CID 147004042
4-ethyl-2-[(2-methyl-3-nitrophenyl)diazenyl]phenol
CID 3359294
4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol
CID 90733756
2-methyl-4-octadecylphenol
CID 3022311
5-butyl-2,3-dinitrophenol
CID 101292284

Frequently Asked Questions

What is the IUPAC name of 2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol?
The IUPAC name of 2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol (CID 135708768) is 2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol.
What is the SMILES notation for 2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol?
The canonical SMILES for 2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol is CCCCCCCCCCCCc1ccc(/N=N/c2cc(C)ccc2O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol?
The InChIKey is VUNQDPKDUOAOQL-CYYJNZCTSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-21-15-16-22(24(19-21)28(30)31)26-27-23-18-20(2)14-17-25(23)29/h14-19,29H,3-13H2,1-2H3/b27-26+.
What are the key properties of 2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol?
2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol has a molecular weight of 425.57 g/mol, XLogP of 8.49, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol is sourced from PubChem (CID 135708768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).