2-butan-2-yl-3,4-dinitrophenol

C10H12N2O5 — CID 3032544

IUPAC2-butan-2-yl-3,4-dinitrophenol
SMILESCCC(C)c1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-3-6(2)9-8(13)5-4-7(11(14)15)10(9)12(16)17/h4-6,13H,3H2,1-2H3
InChIKeyDUMPKRLSSRTFMY-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.72
Rot. Bonds4

About 2-butan-2-yl-3,4-dinitrophenol

2-butan-2-yl-3,4-dinitrophenol (PubChem CID 3032544) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-butan-2-yl-3,4-dinitrophenol.

Molecular Properties

Compound Name2-butan-2-yl-3,4-dinitrophenol
PubChem CID3032544
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name2-butan-2-yl-3,4-dinitrophenol
SMILESCCC(C)c1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-3-6(2)9-8(13)5-4-7(11(14)15)10(9)12(16)17/h4-6,13H,3H2,1-2H3
InChIKeyDUMPKRLSSRTFMY-UHFFFAOYSA-N
XLogP2.72
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.72
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'}

Analyze 2-butan-2-yl-3,4-dinitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3,4-dinitrophenol?
The IUPAC name of 2-butan-2-yl-3,4-dinitrophenol (CID 3032544) is 2-butan-2-yl-3,4-dinitrophenol.
What is the SMILES notation for 2-butan-2-yl-3,4-dinitrophenol?
The canonical SMILES for 2-butan-2-yl-3,4-dinitrophenol is CCC(C)c1c(O)ccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-butan-2-yl-3,4-dinitrophenol?
The InChIKey is DUMPKRLSSRTFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-3-6(2)9-8(13)5-4-7(11(14)15)10(9)12(16)17/h4-6,13H,3H2,1-2H3.
What are the key properties of 2-butan-2-yl-3,4-dinitrophenol?
2-butan-2-yl-3,4-dinitrophenol has a molecular weight of 240.21 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3,4-dinitrophenol is sourced from PubChem (CID 3032544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).