[4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate

C10H17N3O5 — CID 15133135

IUPAC[4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate
SMILESNC(=O)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H17N3O5/c11-9(14)5-6-10(15)12-7-1-3-8(4-2-7)18-13(16)17/h7-8H,1-6H2,(H2,11,14)(H,12,15)
InChIKeyKITVOFNKRJJJDW-UHFFFAOYSA-N
MW259.26 g/mol
LogP-0.11
Rot. Bonds6

About [4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate

[4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate (PubChem CID 15133135) has the molecular formula C10H17N3O5 and a molecular weight of 259.26 g/mol. Its IUPAC name is [4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate
PubChem CID15133135
Molecular FormulaC10H17N3O5
Molecular Weight259.26 g/mol
Exact Mass259.12
IUPAC Name[4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate
SMILESNC(=O)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H17N3O5/c11-9(14)5-6-10(15)12-7-1-3-8(4-2-7)18-13(16)17/h7-8H,1-6H2,(H2,11,14)(H,12,15)
InChIKeyKITVOFNKRJJJDW-UHFFFAOYSA-N
XLogP-0.11
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
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

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
[4-[(2-Bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate
CID 15133125
N-(trans-4-nitroxycyclohexyl)-succinic acid monoamide
CID 15133132
[4-[[4-(Dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate
CID 15133137
trans-N-propionyl-4-nitroxycyclohexylamine
CID 15133140
4-Hydroxy-N-(trans-4-nitroxycyclohexyl)-butyric acid amide
CID 15133151
[4-(2,2-Dimethylpropanoylamino)cyclohexyl] nitrate
CID 15683547

Frequently Asked Questions

What is the IUPAC name of [4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate?
The IUPAC name of [4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate (CID 15133135) is [4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate.
What is the SMILES notation for [4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate?
The canonical SMILES for [4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate is NC(=O)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate?
The InChIKey is KITVOFNKRJJJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O5/c11-9(14)5-6-10(15)12-7-1-3-8(4-2-7)18-13(16)17/h7-8H,1-6H2,(H2,11,14)(H,12,15).
What are the key properties of [4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate?
[4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate has a molecular weight of 259.26 g/mol, XLogP of -0.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-amino-4-oxobutanoyl)amino]cyclohexyl] nitrate is sourced from PubChem (CID 15133135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).