[2-(2-oxoethyl)cyclohexyl] nitrate

C8H13NO4 — CID 173397282

IUPAC[2-(2-oxoethyl)cyclohexyl] nitrate
SMILESO=CCC1CCCCC1O[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c10-6-5-7-3-1-2-4-8(7)13-9(11)12/h6-8H,1-5H2
InChIKeyNYNDUNKOVGIUKR-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.34
Rot. Bonds4

About [2-(2-oxoethyl)cyclohexyl] nitrate

[2-(2-oxoethyl)cyclohexyl] nitrate (PubChem CID 173397282) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is [2-(2-oxoethyl)cyclohexyl] nitrate.

Molecular Properties

Compound Name[2-(2-oxoethyl)cyclohexyl] nitrate
PubChem CID173397282
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Name[2-(2-oxoethyl)cyclohexyl] nitrate
SMILESO=CCC1CCCCC1O[N+](=O)[O-]
InChIInChI=1S/C8H13NO4/c10-6-5-7-3-1-2-4-8(7)13-9(11)12/h6-8H,1-5H2
InChIKeyNYNDUNKOVGIUKR-UHFFFAOYSA-N
XLogP1.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

(2-nitrooxycyclopentyl) nitrate
CID 90699417
2-[2-(2-oxoethyl)cyclohexyl]acetamide
CID 87760374
2-[(1S,2S)-2-(2-methoxyethoxymethoxy)cyclohexyl]acetaldehyde
CID 101178614
cyclododecyl nitrate
CID 13304339
2-(2-bromocycloheptyl)acetaldehyde
CID 87725646
[(1R,2R)-2-prop-2-enylcyclohexyl] formate
CID 162455563
tert-butyl 2-(2-oxoethyl)cyclohexane-1-carboxylate
CID 21479100
ethane;2-[(2R)-2-methylcyclopentyl]acetaldehyde
CID 143647546
[(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate
CID 14799069
[(1S,2S,4S,5S)-2,4-dihydroxy-5-nitrooxycyclohexyl] nitrate
CID 46888472
(4-methyl-2-nitrooxycyclopentyl) nitrate
CID 143811821
(2-nitrooxyoxolan-3-yl) nitrate
CID 87368612

Frequently Asked Questions

What is the IUPAC name of [2-(2-oxoethyl)cyclohexyl] nitrate?
The IUPAC name of [2-(2-oxoethyl)cyclohexyl] nitrate (CID 173397282) is [2-(2-oxoethyl)cyclohexyl] nitrate.
What is the SMILES notation for [2-(2-oxoethyl)cyclohexyl] nitrate?
The canonical SMILES for [2-(2-oxoethyl)cyclohexyl] nitrate is O=CCC1CCCCC1O[N+](=O)[O-].
What is the InChIKey of [2-(2-oxoethyl)cyclohexyl] nitrate?
The InChIKey is NYNDUNKOVGIUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c10-6-5-7-3-1-2-4-8(7)13-9(11)12/h6-8H,1-5H2.
What are the key properties of [2-(2-oxoethyl)cyclohexyl] nitrate?
[2-(2-oxoethyl)cyclohexyl] nitrate has a molecular weight of 187.19 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxoethyl)cyclohexyl] nitrate is sourced from PubChem (CID 173397282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).