[4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate

C10H19N3O4 — CID 3035578

IUPAC[4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate
SMILESCC(C)(N)C(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H19N3O4/c1-10(2,11)9(14)12-7-3-5-8(6-4-7)17-13(15)16/h7-8H,3-6,11H2,1-2H3,(H,12,14)
InChIKeyQNBHZXFGRLNYRY-UHFFFAOYSA-N
MW245.28 g/mol
LogP0.36
Rot. Bonds4

About [4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate

[4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate (PubChem CID 3035578) has the molecular formula C10H19N3O4 and a molecular weight of 245.28 g/mol. Its IUPAC name is [4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate
PubChem CID3035578
Molecular FormulaC10H19N3O4
Molecular Weight245.28 g/mol
Exact Mass245.14
IUPAC Name[4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate
SMILESCC(C)(N)C(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H19N3O4/c1-10(2,11)9(14)12-7-3-5-8(6-4-7)17-13(15)16/h7-8H,3-6,11H2,1-2H3,(H,12,14)
InChIKeyQNBHZXFGRLNYRY-UHFFFAOYSA-N
XLogP0.36
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.36
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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Frequently Asked Questions

What is the IUPAC name of [4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate?
The IUPAC name of [4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate (CID 3035578) is [4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate.
What is the SMILES notation for [4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate?
The canonical SMILES for [4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate is CC(C)(N)C(=O)NC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate?
The InChIKey is QNBHZXFGRLNYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O4/c1-10(2,11)9(14)12-7-3-5-8(6-4-7)17-13(15)16/h7-8H,3-6,11H2,1-2H3,(H,12,14).
What are the key properties of [4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate?
[4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate has a molecular weight of 245.28 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-amino-2-methylpropanoyl)amino]cyclohexyl] nitrate is sourced from PubChem (CID 3035578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).