2-butyl-3,6-dinitrophenol

C10H12N2O5 — CID 101292289

IUPAC2-butyl-3,6-dinitrophenol
SMILESCCCCc1c([N+](=O)[O-])ccc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N2O5/c1-2-3-4-7-8(11(14)15)5-6-9(10(7)13)12(16)17/h5-6,13H,2-4H2,1H3
InChIKeyRFHWPCLOZXQCAC-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.55
Rot. Bonds5

About 2-butyl-3,6-dinitrophenol

2-butyl-3,6-dinitrophenol (PubChem CID 101292289) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-butyl-3,6-dinitrophenol.

Molecular Properties

Compound Name2-butyl-3,6-dinitrophenol
PubChem CID101292289
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name2-butyl-3,6-dinitrophenol
SMILESCCCCc1c([N+](=O)[O-])ccc([N+](=O)[O-])c1O
InChIInChI=1S/C10H12N2O5/c1-2-3-4-7-8(11(14)15)5-6-9(10(7)13)12(16)17/h5-6,13H,2-4H2,1H3
InChIKeyRFHWPCLOZXQCAC-UHFFFAOYSA-N
XLogP2.55
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-3,5-dinitrophenol
CID 101292294
2,4-dinitro-3-pentadecylphenol
CID 102468325
3-methyl-6-nitrobenzene-1,2-diol
CID 45121162
2,4-dibutyl-1-nitrobenzene
CID 11207075
2-dodecyl-3-nitrobenzamide
CID 151255617
2-methyl-4-nitrobenzene-1,3-diol;hydrochloride
CID 174916227
butyl-(2-butyl-3-nitrophenoxy)phosphinic acid
CID 54481294
2,6-dibutyl-4-nitrophenol
CID 54366619
(2,6-dinitrophenyl)methyl N,N-dibutylcarbamate
CID 58710937
5-butyl-2,3-dinitrophenol
CID 101292284
2-ethyl-3-nitrophenol
CID 59302303
4-butyl-2-chloro-5-nitrophenol
CID 174519541

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,6-dinitrophenol?
The IUPAC name of 2-butyl-3,6-dinitrophenol (CID 101292289) is 2-butyl-3,6-dinitrophenol.
What is the SMILES notation for 2-butyl-3,6-dinitrophenol?
The canonical SMILES for 2-butyl-3,6-dinitrophenol is CCCCc1c([N+](=O)[O-])ccc([N+](=O)[O-])c1O.
What is the InChIKey of 2-butyl-3,6-dinitrophenol?
The InChIKey is RFHWPCLOZXQCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-2-3-4-7-8(11(14)15)5-6-9(10(7)13)12(16)17/h5-6,13H,2-4H2,1H3.
What are the key properties of 2-butyl-3,6-dinitrophenol?
2-butyl-3,6-dinitrophenol has a molecular weight of 240.21 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3,6-dinitrophenol is sourced from PubChem (CID 101292289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).