5-butyl-2,3-dinitrophenol

C10H12N2O5 — CID 101292284

IUPAC5-butyl-2,3-dinitrophenol
SMILESCCCCc1cc(O)c([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c1-2-3-4-7-5-8(11(14)15)10(12(16)17)9(13)6-7/h5-6,13H,2-4H2,1H3
InChIKeyBZWCMKORECAPNU-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.55
Rot. Bonds5

About 5-butyl-2,3-dinitrophenol

5-butyl-2,3-dinitrophenol (PubChem CID 101292284) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 5-butyl-2,3-dinitrophenol.

Molecular Properties

Compound Name5-butyl-2,3-dinitrophenol
PubChem CID101292284
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name5-butyl-2,3-dinitrophenol
SMILESCCCCc1cc(O)c([N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O5/c1-2-3-4-7-5-8(11(14)15)10(12(16)17)9(13)6-7/h5-6,13H,2-4H2,1H3
InChIKeyBZWCMKORECAPNU-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

2-nitro-4-octadecylphenol
CID 19847264
4-butyl-3,5-dinitrophenol
CID 101292294
6-butyl-4-hydroxy-1-methyl-3-nitropyridin-2-one
CID 174322970
2,4-dibutyl-1-nitrobenzene
CID 11207075
4-butyl-1-(4-butylphenyl)-2-nitrobenzene
CID 126671898
4-butyl-2-chloro-5-nitrophenol
CID 174519541
2-butyl-3,6-dinitrophenol
CID 101292289
2,4-dinitro-3-pentadecylphenol
CID 102468325
CID 158436799
CID 158436799
2-[(4-dodecyl-2-nitrophenyl)diazenyl]-4-methylphenol
CID 135708768
2-chloro-5-ethyl-3-nitrophenol
CID 165153048
CID 159716735
CID 159716735

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2,3-dinitrophenol?
The IUPAC name of 5-butyl-2,3-dinitrophenol (CID 101292284) is 5-butyl-2,3-dinitrophenol.
What is the SMILES notation for 5-butyl-2,3-dinitrophenol?
The canonical SMILES for 5-butyl-2,3-dinitrophenol is CCCCc1cc(O)c([N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 5-butyl-2,3-dinitrophenol?
The InChIKey is BZWCMKORECAPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-2-3-4-7-5-8(11(14)15)10(12(16)17)9(13)6-7/h5-6,13H,2-4H2,1H3.
What are the key properties of 5-butyl-2,3-dinitrophenol?
5-butyl-2,3-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 5-butyl-2,3-dinitrophenol is sourced from PubChem (CID 101292284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).