(3,4-dimethylcyclohexyl) nitrate

C8H15NO3 — CID 139910390

IUPAC(3,4-dimethylcyclohexyl) nitrate
SMILESCC1CCC(O[N+](=O)[O-])CC1C
InChIInChI=1S/C8H15NO3/c1-6-3-4-8(5-7(6)2)12-9(10)11/h6-8H,3-5H2,1-2H3
InChIKeyMFOGOAOIXPDDKA-UHFFFAOYSA-N
MW173.21 g/mol
LogP2.02
Rot. Bonds2

About (3,4-dimethylcyclohexyl) nitrate

(3,4-dimethylcyclohexyl) nitrate (PubChem CID 139910390) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl) nitrate.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl) nitrate
PubChem CID139910390
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(3,4-dimethylcyclohexyl) nitrate
SMILESCC1CCC(O[N+](=O)[O-])CC1C
InChIInChI=1S/C8H15NO3/c1-6-3-4-8(5-7(6)2)12-9(10)11/h6-8H,3-5H2,1-2H3
InChIKeyMFOGOAOIXPDDKA-UHFFFAOYSA-N
XLogP2.02
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3-methylcyclobutyl) nitrate
CID 166524140
4-(3,4-dimethylcyclohexyl)oxy-1,2-dimethylcyclohexane
CID 90160887
cyclododecyl nitrate
CID 13304339
4-(3,4-dimethylcyclohexyl)oxy-1,2-dimethylcyclohexane;ethane
CID 153365262
(4-methyl-2-nitrooxycyclopentyl) nitrate
CID 143811821
[4-(acetamidomethyl)cyclohexyl] nitrate
CID 15133129
2-(3,4-dimethylcyclohexyl)oxy-3-nitrobenzoic acid
CID 115930765
(1-propan-2-ylpiperidin-4-yl) nitrate
CID 67827225
(3,4-dimethylcyclohexyl) (2S)-2-aminopropanoate
CID 64745122
(3,4-dimethylcyclohexyl) 5-chloro-2-nitrobenzoate
CID 64744369
(3,4-dimethylcyclohexyl) 2-chloro-3-nitrobenzoate
CID 115937298
[4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate
CID 15683547

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl) nitrate?
The IUPAC name of (3,4-dimethylcyclohexyl) nitrate (CID 139910390) is (3,4-dimethylcyclohexyl) nitrate.
What is the SMILES notation for (3,4-dimethylcyclohexyl) nitrate?
The canonical SMILES for (3,4-dimethylcyclohexyl) nitrate is CC1CCC(O[N+](=O)[O-])CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl) nitrate?
The InChIKey is MFOGOAOIXPDDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6-3-4-8(5-7(6)2)12-9(10)11/h6-8H,3-5H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl) nitrate?
(3,4-dimethylcyclohexyl) nitrate has a molecular weight of 173.21 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl) nitrate is sourced from PubChem (CID 139910390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).