3-methyl-2,4-dinitro-6-propan-2-ylphenol

C10H12N2O5 — CID 9339

IUPAC3-methyl-2,4-dinitro-6-propan-2-ylphenol
SMILESCc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-5(2)7-4-8(11(14)15)6(3)9(10(7)13)12(16)17/h4-5,13H,1-3H3
InChIKeyXBCVBHKJVWVNID-UHFFFAOYSA-N
MW240.21 g/mol
LogP2.64
Rot. Bonds3

About 3-methyl-2,4-dinitro-6-propan-2-ylphenol

3-methyl-2,4-dinitro-6-propan-2-ylphenol (PubChem CID 9339) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is 3-methyl-2,4-dinitro-6-propan-2-ylphenol.

Molecular Properties

Compound Name3-methyl-2,4-dinitro-6-propan-2-ylphenol
PubChem CID9339
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Name3-methyl-2,4-dinitro-6-propan-2-ylphenol
SMILESCc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C10H12N2O5/c1-5(2)7-4-8(11(14)15)6(3)9(10(7)13)12(16)17/h4-5,13H,1-3H3
InChIKeyXBCVBHKJVWVNID-UHFFFAOYSA-N
XLogP2.64
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-dinitro-6-propan-2-ylphenol?
The IUPAC name of 3-methyl-2,4-dinitro-6-propan-2-ylphenol (CID 9339) is 3-methyl-2,4-dinitro-6-propan-2-ylphenol.
What is the SMILES notation for 3-methyl-2,4-dinitro-6-propan-2-ylphenol?
The canonical SMILES for 3-methyl-2,4-dinitro-6-propan-2-ylphenol is Cc1c([N+](=O)[O-])cc(C(C)C)c(O)c1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2,4-dinitro-6-propan-2-ylphenol?
The InChIKey is XBCVBHKJVWVNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-5(2)7-4-8(11(14)15)6(3)9(10(7)13)12(16)17/h4-5,13H,1-3H3.
What are the key properties of 3-methyl-2,4-dinitro-6-propan-2-ylphenol?
3-methyl-2,4-dinitro-6-propan-2-ylphenol has a molecular weight of 240.21 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dinitro-6-propan-2-ylphenol is sourced from PubChem (CID 9339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).