3,4-dinitro-2-pentylcyclohexan-1-one

C11H18N2O5 — CID 174918850

IUPAC3,4-dinitro-2-pentylcyclohexan-1-one
SMILESCCCCCC1C(=O)CCC([N+](=O)[O-])C1[N+](=O)[O-]
InChIInChI=1S/C11H18N2O5/c1-2-3-4-5-8-10(14)7-6-9(12(15)16)11(8)13(17)18/h8-9,11H,2-7H2,1H3
InChIKeyKRKBYMHBEILWSL-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.84
Rot. Bonds6

About 3,4-dinitro-2-pentylcyclohexan-1-one

3,4-dinitro-2-pentylcyclohexan-1-one (PubChem CID 174918850) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is 3,4-dinitro-2-pentylcyclohexan-1-one.

Molecular Properties

Compound Name3,4-dinitro-2-pentylcyclohexan-1-one
PubChem CID174918850
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Name3,4-dinitro-2-pentylcyclohexan-1-one
SMILESCCCCCC1C(=O)CCC([N+](=O)[O-])C1[N+](=O)[O-]
InChIInChI=1S/C11H18N2O5/c1-2-3-4-5-8-10(14)7-6-9(12(15)16)11(8)13(17)18/h8-9,11H,2-7H2,1H3
InChIKeyKRKBYMHBEILWSL-UHFFFAOYSA-N
XLogP1.84
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2-pentylcyclopentane-1-carboxylate
CID 21443730
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 134987535
cis-(2R,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 101144207
2-octylcyclohexane-1,3-dione
CID 102322610
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
2-methyl-2-(3-oxo-2-pentylcyclopentyl)propanedioic acid
CID 172723721
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 54471337
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
(3-oxo-2-pentylcyclopentyl) pentanoate
CID 91315520
(3-oxo-2-pentylcyclopentyl) 2-methylpropanoate
CID 140557115
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228

Frequently Asked Questions

What is the IUPAC name of 3,4-dinitro-2-pentylcyclohexan-1-one?
The IUPAC name of 3,4-dinitro-2-pentylcyclohexan-1-one (CID 174918850) is 3,4-dinitro-2-pentylcyclohexan-1-one.
What is the SMILES notation for 3,4-dinitro-2-pentylcyclohexan-1-one?
The canonical SMILES for 3,4-dinitro-2-pentylcyclohexan-1-one is CCCCCC1C(=O)CCC([N+](=O)[O-])C1[N+](=O)[O-].
What is the InChIKey of 3,4-dinitro-2-pentylcyclohexan-1-one?
The InChIKey is KRKBYMHBEILWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-2-3-4-5-8-10(14)7-6-9(12(15)16)11(8)13(17)18/h8-9,11H,2-7H2,1H3.
What are the key properties of 3,4-dinitro-2-pentylcyclohexan-1-one?
3,4-dinitro-2-pentylcyclohexan-1-one has a molecular weight of 258.27 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dinitro-2-pentylcyclohexan-1-one is sourced from PubChem (CID 174918850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).