4-methylpentan-2-yl 3,5-dinitrobenzoate

C13H16N2O6 — CID 91731970

IUPAC4-methylpentan-2-yl 3,5-dinitrobenzoate
SMILESCC(C)CC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-8(2)4-9(3)21-13(16)10-5-11(14(17)18)7-12(6-10)15(19)20/h5-9H,4H2,1-3H3
InChIKeyFVIPWDDUSKMZEQ-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.09
Rot. Bonds6

About 4-methylpentan-2-yl 3,5-dinitrobenzoate

4-methylpentan-2-yl 3,5-dinitrobenzoate (PubChem CID 91731970) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-methylpentan-2-yl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 3,5-dinitrobenzoate
PubChem CID91731970
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name4-methylpentan-2-yl 3,5-dinitrobenzoate
SMILESCC(C)CC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-8(2)4-9(3)21-13(16)10-5-11(14(17)18)7-12(6-10)15(19)20/h5-9H,4H2,1-3H3
InChIKeyFVIPWDDUSKMZEQ-UHFFFAOYSA-N
XLogP3.09
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-methylpentan-2-yl 3,5-dinitrobenzoate?
The IUPAC name of 4-methylpentan-2-yl 3,5-dinitrobenzoate (CID 91731970) is 4-methylpentan-2-yl 3,5-dinitrobenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 3,5-dinitrobenzoate?
The canonical SMILES for 4-methylpentan-2-yl 3,5-dinitrobenzoate is CC(C)CC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 4-methylpentan-2-yl 3,5-dinitrobenzoate?
The InChIKey is FVIPWDDUSKMZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-8(2)4-9(3)21-13(16)10-5-11(14(17)18)7-12(6-10)15(19)20/h5-9H,4H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 3,5-dinitrobenzoate?
4-methylpentan-2-yl 3,5-dinitrobenzoate has a molecular weight of 296.28 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 3,5-dinitrobenzoate is sourced from PubChem (CID 91731970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).