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

C12H21N3O5 — CID 15133137

IUPAC[4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate
SMILESCN(C)C(=O)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O5/c1-14(2)12(17)8-7-11(16)13-9-3-5-10(6-4-9)20-15(18)19/h9-10H,3-8H2,1-2H3,(H,13,16)
InChIKeyJSWOFWBDTCHRIH-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.49
Rot. Bonds6

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

[4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate (PubChem CID 15133137) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is [4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate
PubChem CID15133137
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name[4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate
SMILESCN(C)C(=O)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C12H21N3O5/c1-14(2)12(17)8-7-11(16)13-9-3-5-10(6-4-9)20-15(18)19/h9-10H,3-8H2,1-2H3,(H,13,16)
InChIKeyJSWOFWBDTCHRIH-UHFFFAOYSA-N
XLogP0.49
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.49
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate?
The IUPAC name of [4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate (CID 15133137) is [4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate.
What is the SMILES notation for [4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate?
The canonical SMILES for [4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate is CN(C)C(=O)CCC(=O)NC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate?
The InChIKey is JSWOFWBDTCHRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-14(2)12(17)8-7-11(16)13-9-3-5-10(6-4-9)20-15(18)19/h9-10H,3-8H2,1-2H3,(H,13,16).
What are the key properties of [4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate?
[4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate has a molecular weight of 287.32 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate is sourced from PubChem (CID 15133137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).