[4-(propanoylamino)cyclohexyl] nitrate

C9H16N2O4 — CID 15133140

IUPAC[4-(propanoylamino)cyclohexyl] nitrate
SMILESCCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C9H16N2O4/c1-2-9(12)10-7-3-5-8(6-4-7)15-11(13)14/h7-8H,2-6H2,1H3,(H,10,12)
InChIKeyPXDSGKNFUYSIBV-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.03
Rot. Bonds4

About [4-(propanoylamino)cyclohexyl] nitrate

[4-(propanoylamino)cyclohexyl] nitrate (PubChem CID 15133140) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is [4-(propanoylamino)cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-(propanoylamino)cyclohexyl] nitrate
PubChem CID15133140
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Name[4-(propanoylamino)cyclohexyl] nitrate
SMILESCCC(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C9H16N2O4/c1-2-9(12)10-7-3-5-8(6-4-7)15-11(13)14/h7-8H,2-6H2,1H3,(H,10,12)
InChIKeyPXDSGKNFUYSIBV-UHFFFAOYSA-N
XLogP1.03
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.03
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
trans-N-formyl-4-nitroxycyclohexylamine
CID 15133130
N-(trans-4-nitroxycyclohexyl)-succinic acid diamide
CID 15133135
[4-[[4-(Dimethylamino)-4-oxobutanoyl]amino]cyclohexyl] nitrate
CID 15133137

Frequently Asked Questions

What is the IUPAC name of [4-(propanoylamino)cyclohexyl] nitrate?
The IUPAC name of [4-(propanoylamino)cyclohexyl] nitrate (CID 15133140) is [4-(propanoylamino)cyclohexyl] nitrate.
What is the SMILES notation for [4-(propanoylamino)cyclohexyl] nitrate?
The canonical SMILES for [4-(propanoylamino)cyclohexyl] nitrate is CCC(=O)NC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-(propanoylamino)cyclohexyl] nitrate?
The InChIKey is PXDSGKNFUYSIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-2-9(12)10-7-3-5-8(6-4-7)15-11(13)14/h7-8H,2-6H2,1H3,(H,10,12).
What are the key properties of [4-(propanoylamino)cyclohexyl] nitrate?
[4-(propanoylamino)cyclohexyl] nitrate has a molecular weight of 216.24 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propanoylamino)cyclohexyl] nitrate is sourced from PubChem (CID 15133140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).