2,5-dinitro-1-phenylpentan-1-one

C11H12N2O5 — CID 88507550

IUPAC2,5-dinitro-1-phenylpentan-1-one
SMILESO=C(c1ccccc1)C(CCC[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c14-11(9-5-2-1-3-6-9)10(13(17)18)7-4-8-12(15)16/h1-3,5-6,10H,4,7-8H2
InChIKeyOXIGCCZDLIPRQB-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.57
Rot. Bonds7

About 2,5-dinitro-1-phenylpentan-1-one

2,5-dinitro-1-phenylpentan-1-one (PubChem CID 88507550) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2,5-dinitro-1-phenylpentan-1-one.

Molecular Properties

Compound Name2,5-dinitro-1-phenylpentan-1-one
PubChem CID88507550
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Name2,5-dinitro-1-phenylpentan-1-one
SMILESO=C(c1ccccc1)C(CCC[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H12N2O5/c14-11(9-5-2-1-3-6-9)10(13(17)18)7-4-8-12(15)16/h1-3,5-6,10H,4,7-8H2
InChIKeyOXIGCCZDLIPRQB-UHFFFAOYSA-N
XLogP1.57
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.57
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

N-(1-chloro-3-nitropropyl)benzamide
CID 174969521
2-methyl-5-nitropentanoic acid
CID 150498188
2-pentyl-1-phenylheptan-1-one
CID 67882345
2-ethenylsulfanyl-3-nitro-1-phenylpropan-1-one
CID 88723706
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
1-(4-fluorophenyl)-2-nitrobutan-1-one
CID 11665643
2-benzoylpropane-1,3-disulfinic acid
CID 175475699
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
1-O-ethyl 5-O-methyl 2-benzoyl-4-(2-nitroethyl)-3-phenylpentanedioate
CID 139256375
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
5-nitropentan-2-one;triphenylphosphane;hydrobromide
CID 173323779

Frequently Asked Questions

What is the IUPAC name of 2,5-dinitro-1-phenylpentan-1-one?
The IUPAC name of 2,5-dinitro-1-phenylpentan-1-one (CID 88507550) is 2,5-dinitro-1-phenylpentan-1-one.
What is the SMILES notation for 2,5-dinitro-1-phenylpentan-1-one?
The canonical SMILES for 2,5-dinitro-1-phenylpentan-1-one is O=C(c1ccccc1)C(CCC[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2,5-dinitro-1-phenylpentan-1-one?
The InChIKey is OXIGCCZDLIPRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c14-11(9-5-2-1-3-6-9)10(13(17)18)7-4-8-12(15)16/h1-3,5-6,10H,4,7-8H2.
What are the key properties of 2,5-dinitro-1-phenylpentan-1-one?
2,5-dinitro-1-phenylpentan-1-one has a molecular weight of 252.23 g/mol, XLogP of 1.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dinitro-1-phenylpentan-1-one is sourced from PubChem (CID 88507550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).