[4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate

C11H20N2O4 — CID 15683547

IUPAC[4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate
SMILESCC(C)(C)C(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C11H20N2O4/c1-11(2,3)10(14)12-8-4-6-9(7-5-8)17-13(15)16/h8-9H,4-7H2,1-3H3,(H,12,14)
InChIKeyXNPSVARTVCUSNA-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.67
Rot. Bonds3

About [4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate

[4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate (PubChem CID 15683547) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is [4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate
PubChem CID15683547
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Name[4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate
SMILESCC(C)(C)C(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C11H20N2O4/c1-11(2,3)10(14)12-8-4-6-9(7-5-8)17-13(15)16/h8-9H,4-7H2,1-3H3,(H,12,14)
InChIKeyXNPSVARTVCUSNA-UHFFFAOYSA-N
XLogP1.67
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-amino-2-methyl-N-(4-nitroxycyclohexyl)propionamide
CID 3035578
(4-Acetamidocyclohexyl) nitrate
CID 178390
[4-[(2-Aminoacetyl)amino]cyclohexyl] nitrate
CID 14799039
[4-(3-Aminopropanoylamino)cyclohexyl] nitrate
CID 14799048
[4-[[2-(Dimethylamino)acetyl]amino]cyclohexyl] nitrate
CID 14799060
[4-[3-(Dimethylamino)propanoylamino]cyclohexyl] nitrate
CID 14799066
[2-[(2-Amino-2-methylpropanoyl)amino]cyclohexyl] nitrate
CID 14799068
[(1R,2R)-2-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate
CID 14799069
[4-[(2-Bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate
CID 15133125
N-(trans-4-nitroxycyclohexyl)-succinic acid diamide
CID 15133135
[4-[[4-(Dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate
CID 15133137
trans-N-propionyl-4-nitroxycyclohexylamine
CID 15133140

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate?
The IUPAC name of [4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate (CID 15683547) is [4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate.
What is the SMILES notation for [4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate?
The canonical SMILES for [4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate is CC(C)(C)C(=O)NC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate?
The InChIKey is XNPSVARTVCUSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-11(2,3)10(14)12-8-4-6-9(7-5-8)17-13(15)16/h8-9H,4-7H2,1-3H3,(H,12,14).
What are the key properties of [4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate?
[4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate has a molecular weight of 244.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropanoylamino)cyclohexyl] nitrate is sourced from PubChem (CID 15683547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).