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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Related Compounds

4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
N-[3-(2-hydroxyethyl)-5-nitrophenyl]acetamide
CID 91552983
3-[3-(carboxymethyl)-5-nitrophenyl]propanoic acid
CID 54499378
5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane
CID 161462362
2-(3,5-dinitrophenyl)acetyl chloride
CID 21455466
1-tert-butyl-3-nitro-5-pentylbenzene
CID 70646224
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
5-(3-acetylphenyl)pentan-2-one
CID 11052734
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
6-(3-nitrophenyl)-3-oxohexanoic acid
CID 174459933
1-(iodomethyl)-3,5-dinitrobenzene
CID 22609073

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).