4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol

C17H17ClN4O5 — CID 165365293

IUPAC4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol
SMILESCc1cc(O)c(C(C)C)cc1/N=N/c1c(Cl)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN4O5/c1-8(2)11-6-13(9(3)5-15(11)23)19-20-16-12(18)7-14(21(24)25)10(4)17(16)22(26)27/h5-8,23H,1-4H3/b20-19+
InChIKeyLWSJHHYWSMPMKA-FMQUCBEESA-N
MW392.80 g/mol
LogP6.02
Rot. Bonds5

About 4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol

4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol (PubChem CID 165365293) has the molecular formula C17H17ClN4O5 and a molecular weight of 392.80 g/mol. Its IUPAC name is 4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol
PubChem CID165365293
Molecular FormulaC17H17ClN4O5
Molecular Weight392.80 g/mol
Exact Mass392.09
IUPAC Name4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol
SMILESCc1cc(O)c(C(C)C)cc1/N=N/c1c(Cl)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN4O5/c1-8(2)11-6-13(9(3)5-15(11)23)19-20-16-12(18)7-14(21(24)25)10(4)17(16)22(26)27/h5-8,23H,1-4H3/b20-19+
InChIKeyLWSJHHYWSMPMKA-FMQUCBEESA-N
XLogP6.02
TPSA131.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.80
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200
4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131861051
4-[(4-hydroxyphenyl)diazenyl]-5-methyl-2-propan-2-ylphenol
CID 136932776
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
4-[(2,4-dichloro-6-nitrophenyl)diazenyl]benzene-1,3-diol
CID 135986983
2-(6-hydroxy-2,3,4-trimethylphenyl)-3,4,5-trimethyl-6-[(2,3,4,5-tetramethyl-6-nitrophenyl)diazenyl]phenol
CID 135733743
4-chloro-2,3-dimethyl-6-nitrophenol
CID 23238949
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
(5E)-1-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-methyl-5-[(3-nitrophenyl)methylidene]imidazol-4-one
CID 6531449
3-methyl-6-nitro-2,4-di(propan-2-yl)phenol
CID 23403382
2-amino-6-bromo-4-chloro-3-methylphenol;4-chloro-2-nitro-6-propan-2-ylphenol
CID 158208835
2-hydroxy-4-methyl-5-[(2-nitrophenyl)diazenyl]-6-oxo-1-propan-2-ylpyridine-3-carbonitrile
CID 135835001

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol?
The IUPAC name of 4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol (CID 165365293) is 4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol.
What is the SMILES notation for 4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol?
The canonical SMILES for 4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol is Cc1cc(O)c(C(C)C)cc1/N=N/c1c(Cl)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-].
What is the InChIKey of 4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol?
The InChIKey is LWSJHHYWSMPMKA-FMQUCBEESA-N. The full InChI is InChI=1S/C17H17ClN4O5/c1-8(2)11-6-13(9(3)5-15(11)23)19-20-16-12(18)7-14(21(24)25)10(4)17(16)22(26)27/h5-8,23H,1-4H3/b20-19+.
What are the key properties of 4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol?
4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol has a molecular weight of 392.80 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-3-methyl-2,4-dinitrophenyl)diazenyl]-5-methyl-2-propan-2-ylphenol is sourced from PubChem (CID 165365293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).