4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol

C21H19N3O3 — CID 135588805

IUPAC4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol
SMILESCc1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)c2ccccc2)c1
InChIInChI=1S/C21H19N3O3/c1-14-12-17(15(2)16-8-4-3-5-9-16)21(25)19(13-14)23-22-18-10-6-7-11-20(18)24(26)27/h3-13,15,25H,1-2H3/b23-22+
InChIKeyAROKCSUVIJLJHB-GHVJWSGMSA-N
MW361.40 g/mol
LogP6.18
Rot. Bonds5

About 4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol

4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol (PubChem CID 135588805) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol.

Molecular Properties

Compound Name4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol
PubChem CID135588805
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol
SMILESCc1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)c2ccccc2)c1
InChIInChI=1S/C21H19N3O3/c1-14-12-17(15(2)16-8-4-3-5-9-16)21(25)19(13-14)23-22-18-10-6-7-11-20(18)24(26)27/h3-13,15,25H,1-2H3/b23-22+
InChIKeyAROKCSUVIJLJHB-GHVJWSGMSA-N
XLogP6.18
TPSA88.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.40
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol?
The IUPAC name of 4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol (CID 135588805) is 4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol.
What is the SMILES notation for 4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol?
The canonical SMILES for 4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol is Cc1cc(/N=N/c2ccccc2[N+](=O)[O-])c(O)c(C(C)c2ccccc2)c1.
What is the InChIKey of 4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol?
The InChIKey is AROKCSUVIJLJHB-GHVJWSGMSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-14-12-17(15(2)16-8-4-3-5-9-16)21(25)19(13-14)23-22-18-10-6-7-11-20(18)24(26)27/h3-13,15,25H,1-2H3/b23-22+.
What are the key properties of 4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol?
4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol has a molecular weight of 361.40 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-nitrophenyl)diazenyl]-6-(1-phenylethyl)phenol is sourced from PubChem (CID 135588805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).