2,5-dinitrocyclopentan-1-one

C5H6N2O5 — CID 24972993

IUPAC2,5-dinitrocyclopentan-1-one
SMILESO=C1C([N+](=O)[O-])CCC1[N+](=O)[O-]
InChIInChI=1S/C5H6N2O5/c8-5-3(6(9)10)1-2-4(5)7(11)12/h3-4H,1-2H2
InChIKeyHTEHVFKJBHFNAC-UHFFFAOYSA-N
MW174.11 g/mol
LogP-0.36
Rot. Bonds2

About 2,5-dinitrocyclopentan-1-one

2,5-dinitrocyclopentan-1-one (PubChem CID 24972993) has the molecular formula C5H6N2O5 and a molecular weight of 174.11 g/mol. Its IUPAC name is 2,5-dinitrocyclopentan-1-one.

Molecular Properties

Compound Name2,5-dinitrocyclopentan-1-one
PubChem CID24972993
Molecular FormulaC5H6N2O5
Molecular Weight174.11 g/mol
Exact Mass174.03
IUPAC Name2,5-dinitrocyclopentan-1-one
SMILESO=C1C([N+](=O)[O-])CCC1[N+](=O)[O-]
InChIInChI=1S/C5H6N2O5/c8-5-3(6(9)10)1-2-4(5)7(11)12/h3-4H,1-2H2
InChIKeyHTEHVFKJBHFNAC-UHFFFAOYSA-N
XLogP-0.36
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 5-0.36
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

5-methyl-2-nitrocyclohexan-1-one
CID 12692095
lithium 2-nitrocyclopentan-1-one
CID 23712210
magnesium 2-nitrocyclohexan-1-one
CID 21425109
CID 126963470
CID 126963470
5-nitro-1,3-diazinane-2,4-dione
CID 15858687
3-methyl-5-nitro-1,3-diazinane-2,4-dione
CID 15858688
2-nitro-4-phenylcyclohexan-1-one
CID 10932938
1,2-dinitrocyclohexane
CID 19756713
N-methyl-N-[(Z)-(2-methyl-6-nitrocyclohexylidene)amino]methanamine
CID 134895417
3-nitrobicyclo[3.2.0]heptane
CID 147227399
3-nitro-3,4-dihydro-1,2,4-triazol-5-one
CID 55285148
5-nitro-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 118989377

Frequently Asked Questions

What is the IUPAC name of 2,5-dinitrocyclopentan-1-one?
The IUPAC name of 2,5-dinitrocyclopentan-1-one (CID 24972993) is 2,5-dinitrocyclopentan-1-one.
What is the SMILES notation for 2,5-dinitrocyclopentan-1-one?
The canonical SMILES for 2,5-dinitrocyclopentan-1-one is O=C1C([N+](=O)[O-])CCC1[N+](=O)[O-].
What is the InChIKey of 2,5-dinitrocyclopentan-1-one?
The InChIKey is HTEHVFKJBHFNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O5/c8-5-3(6(9)10)1-2-4(5)7(11)12/h3-4H,1-2H2.
What are the key properties of 2,5-dinitrocyclopentan-1-one?
2,5-dinitrocyclopentan-1-one has a molecular weight of 174.11 g/mol, XLogP of -0.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dinitrocyclopentan-1-one is sourced from PubChem (CID 24972993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).