5-(3,5-dinitrophenyl)pentan-2-one

C11H12N2O5 — CID 174960450

IUPAC5-(3,5-dinitrophenyl)pentan-2-one
SMILESCC(=O)CCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-8(14)3-2-4-9-5-10(12(15)16)7-11(6-9)13(17)18/h5-7H,2-4H2,1H3
InChIKeyCNFDFBXYZFCEST-UHFFFAOYSA-N
MW252.23 g/mol
LogP2.41
Rot. Bonds6

About 5-(3,5-dinitrophenyl)pentan-2-one

5-(3,5-dinitrophenyl)pentan-2-one (PubChem CID 174960450) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 5-(3,5-dinitrophenyl)pentan-2-one.

Molecular Properties

Compound Name5-(3,5-dinitrophenyl)pentan-2-one
PubChem CID174960450
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name5-(3,5-dinitrophenyl)pentan-2-one
SMILESCC(=O)CCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H12N2O5/c1-8(14)3-2-4-9-5-10(12(15)16)7-11(6-9)13(17)18/h5-7H,2-4H2,1H3
InChIKeyCNFDFBXYZFCEST-UHFFFAOYSA-N
XLogP2.41
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 52.41
H-Bond Donors ≤ 50
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 5-(3,5-dinitrophenyl)pentan-2-one?
The IUPAC name of 5-(3,5-dinitrophenyl)pentan-2-one (CID 174960450) is 5-(3,5-dinitrophenyl)pentan-2-one.
What is the SMILES notation for 5-(3,5-dinitrophenyl)pentan-2-one?
The canonical SMILES for 5-(3,5-dinitrophenyl)pentan-2-one is CC(=O)CCCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 5-(3,5-dinitrophenyl)pentan-2-one?
The InChIKey is CNFDFBXYZFCEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-8(14)3-2-4-9-5-10(12(15)16)7-11(6-9)13(17)18/h5-7H,2-4H2,1H3.
What are the key properties of 5-(3,5-dinitrophenyl)pentan-2-one?
5-(3,5-dinitrophenyl)pentan-2-one has a molecular weight of 252.23 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dinitrophenyl)pentan-2-one is sourced from PubChem (CID 174960450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).