2,4-dinitro-3-pentadecylphenol

C21H34N2O5 — CID 102468325

IUPAC2,4-dinitro-3-pentadecylphenol
SMILESCCCCCCCCCCCCCCCc1c([N+](=O)[O-])ccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C21H34N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(22(25)26)16-17-20(24)21(18)23(27)28/h16-17,24H,2-15H2,1H3
InChIKeyAIXBROKEKOIXRU-UHFFFAOYSA-N
MW394.51 g/mol
LogP6.84
Rot. Bonds16

About 2,4-dinitro-3-pentadecylphenol

2,4-dinitro-3-pentadecylphenol (PubChem CID 102468325) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2,4-dinitro-3-pentadecylphenol.

Molecular Properties

Compound Name2,4-dinitro-3-pentadecylphenol
PubChem CID102468325
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC Name2,4-dinitro-3-pentadecylphenol
SMILESCCCCCCCCCCCCCCCc1c([N+](=O)[O-])ccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C21H34N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(22(25)26)16-17-20(24)21(18)23(27)28/h16-17,24H,2-15H2,1H3
InChIKeyAIXBROKEKOIXRU-UHFFFAOYSA-N
XLogP6.84
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.51
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,4-dinitro-3-pentadecylphenol 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-butyl-3,6-dinitrophenol
CID 101292289
2-nitro-4-octadecylphenol
CID 19847264
2-dodecyl-3-nitrobenzamide
CID 151255617
3-nitro-4,5-dioctylbenzene-1,2-diol
CID 154435594
2,3-dihexylbenzene-1,4-diol
CID 69329716
2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
CID 135708768
4-butyl-3,5-dinitrophenol
CID 101292294
4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
2-nitrophenol;octadecan-1-amine
CID 86091351
5-butyl-2,3-dinitrophenol
CID 101292284
4-hexylphosphanyl-2-nitrophenol
CID 174803554
2-methyl-3-octylbenzene-1,4-diol
CID 67742656

Frequently Asked Questions

What is the IUPAC name of 2,4-dinitro-3-pentadecylphenol?
The IUPAC name of 2,4-dinitro-3-pentadecylphenol (CID 102468325) is 2,4-dinitro-3-pentadecylphenol.
What is the SMILES notation for 2,4-dinitro-3-pentadecylphenol?
The canonical SMILES for 2,4-dinitro-3-pentadecylphenol is CCCCCCCCCCCCCCCc1c([N+](=O)[O-])ccc(O)c1[N+](=O)[O-].
What is the InChIKey of 2,4-dinitro-3-pentadecylphenol?
The InChIKey is AIXBROKEKOIXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(22(25)26)16-17-20(24)21(18)23(27)28/h16-17,24H,2-15H2,1H3.
What are the key properties of 2,4-dinitro-3-pentadecylphenol?
2,4-dinitro-3-pentadecylphenol has a molecular weight of 394.51 g/mol, XLogP of 6.84, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dinitro-3-pentadecylphenol is sourced from PubChem (CID 102468325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).