2-butyl-3,4-dinitrophenol

C10H12N2O5 — CID 3018267

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

About 2-butyl-3,4-dinitrophenol

2-butyl-3,4-dinitrophenol (PubChem CID 3018267) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-butyl-3,4-dinitrophenol.

Molecular Properties

Compound Name2-butyl-3,4-dinitrophenol
PubChem CID3018267
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name2-butyl-3,4-dinitrophenol
SMILESCCCCc1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-2-3-4-7-9(13)6-5-8(11(14)15)10(7)12(16)17/h5-6,13H,2-4H2,1H3
InChIKeyNWLDGJZRQLAACN-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

3,4-Dinitrophenol
CID 11348
2-Methyl-4-nitrophenol
CID 7442
2-Allyl-4-nitrophenol
CID 258439
3-Methyl-4-nitrocatechol
CID 17969016
2-Methyl-3-nitrophenol
CID 79579
Dinitro-o-cresol
CID 3032394
3-Nitro-2,6-xylenol
CID 81476
Phenol, 2-ethyl-4-nitro-
CID 214742
2,3-Dimethyl-4-nitrophenol
CID 13331245
4-[(2-Hydroxyphenyl)methylideneamino]-3-nitrophenol
CID 155522106
Dinitrocresols
CID 50098
Phenol, 2-(1-methylpropyl)dinitro-
CID 3032544

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3,4-dinitrophenol?
The IUPAC name of 2-butyl-3,4-dinitrophenol (CID 3018267) is 2-butyl-3,4-dinitrophenol.
What is the SMILES notation for 2-butyl-3,4-dinitrophenol?
The canonical SMILES for 2-butyl-3,4-dinitrophenol is CCCCc1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-butyl-3,4-dinitrophenol?
The InChIKey is NWLDGJZRQLAACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-2-3-4-7-9(13)6-5-8(11(14)15)10(7)12(16)17/h5-6,13H,2-4H2,1H3.
What are the key properties of 2-butyl-3,4-dinitrophenol?
2-butyl-3,4-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-3,4-dinitrophenol is sourced from PubChem (CID 3018267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).