2-(4,4-dinitrobutyl)phenol

C10H12N2O5 — CID 54400588

IUPAC2-(4,4-dinitrobutyl)phenol
SMILESO=[N+]([O-])C(CCCc1ccccc1O)[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c13-9-6-2-1-4-8(9)5-3-7-10(11(14)15)12(16)17/h1-2,4,6,10,13H,3,5,7H2
InChIKeyVNDMSVGEMCTEPO-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.59
Rot. Bonds6

About 2-(4,4-dinitrobutyl)phenol

2-(4,4-dinitrobutyl)phenol (PubChem CID 54400588) has the molecular formula C10H12N2O5 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-(4,4-dinitrobutyl)phenol.

Molecular Properties

Compound Name2-(4,4-dinitrobutyl)phenol
PubChem CID54400588
Molecular FormulaC10H12N2O5
Molecular Weight240.22 g/mol
Exact Mass240.07
IUPAC Name2-(4,4-dinitrobutyl)phenol
SMILESO=[N+]([O-])C(CCCc1ccccc1O)[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c13-9-6-2-1-4-8(9)5-3-7-10(11(14)15)12(16)17/h1-2,4,6,10,13H,3,5,7H2
InChIKeyVNDMSVGEMCTEPO-UHFFFAOYSA-N
XLogP1.59
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dinitrobutyl)phenol?
The IUPAC name of 2-(4,4-dinitrobutyl)phenol (CID 54400588) is 2-(4,4-dinitrobutyl)phenol.
What is the SMILES notation for 2-(4,4-dinitrobutyl)phenol?
The canonical SMILES for 2-(4,4-dinitrobutyl)phenol is O=[N+]([O-])C(CCCc1ccccc1O)[N+](=O)[O-].
What is the InChIKey of 2-(4,4-dinitrobutyl)phenol?
The InChIKey is VNDMSVGEMCTEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c13-9-6-2-1-4-8(9)5-3-7-10(11(14)15)12(16)17/h1-2,4,6,10,13H,3,5,7H2.
What are the key properties of 2-(4,4-dinitrobutyl)phenol?
2-(4,4-dinitrobutyl)phenol has a molecular weight of 240.22 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dinitrobutyl)phenol is sourced from PubChem (CID 54400588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).