3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol

C18H21N3O4 — CID 165036826

IUPAC3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol
SMILESCc1cc(C(CCO)CCO)ccc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O4/c1-13-12-15(14(8-10-22)9-11-23)2-7-18(13)20-19-16-3-5-17(6-4-16)21(24)25/h2-7,12,14,22-23H,8-11H2,1H3/b20-19+
InChIKeyATDNAQQSJIEEQB-FMQUCBEESA-N
MW343.38 g/mol
LogP4.17
Rot. Bonds8

About 3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol

3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol (PubChem CID 165036826) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol.

Molecular Properties

Compound Name3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol
PubChem CID165036826
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol
SMILESCc1cc(C(CCO)CCO)ccc1/N=N/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O4/c1-13-12-15(14(8-10-22)9-11-23)2-7-18(13)20-19-16-3-5-17(6-4-16)21(24)25/h2-7,12,14,22-23H,8-11H2,1H3/b20-19+
InChIKeyATDNAQQSJIEEQB-FMQUCBEESA-N
XLogP4.17
TPSA108.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol 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

2-[N-(2-hydroxyethyl)-4-[(2-methyl-4-nitrophenyl)diazenyl]anilino]ethanol
CID 71387840
2-[3-methyl-4-[(4-nitrophenyl)diazenyl]-N-propylanilino]ethanol
CID 165108289
2-methyl-6-[(4-nitrophenyl)diazenyl]phenol
CID 135789847
2,5-dimethyl-4-[(4-nitrophenyl)diazenyl]benzenediazonium
CID 59112489
4-[(2,4-dinitrophenyl)diazenyl]-2,6-dimethylphenol
CID 136728959
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277
2-[4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 19819208
methyl-(4-nitrophenyl)diazene
CID 20760343
4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
CID 131741528
2-[(4-nitrophenyl)diazenyl]aniline
CID 18955864
2-[N-(2-hydroxyethyl)-4-[(4-nitrophenyl)diazenyl]anilino]propan-1-ol
CID 88568422
(4-nitrophenyl)-phenyldiazene
CID 17222

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol?
The IUPAC name of 3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol (CID 165036826) is 3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol.
What is the SMILES notation for 3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol?
The canonical SMILES for 3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol is Cc1cc(C(CCO)CCO)ccc1/N=N/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol?
The InChIKey is ATDNAQQSJIEEQB-FMQUCBEESA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13-12-15(14(8-10-22)9-11-23)2-7-18(13)20-19-16-3-5-17(6-4-16)21(24)25/h2-7,12,14,22-23H,8-11H2,1H3/b20-19+.
What are the key properties of 3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol?
3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol has a molecular weight of 343.38 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-[(4-nitrophenyl)diazenyl]phenyl]pentane-1,5-diol is sourced from PubChem (CID 165036826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).