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

C10H17BrN2O4 — CID 15133125

IUPAC[4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate
SMILESCC(C)(Br)C(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H17BrN2O4/c1-10(2,11)9(14)12-7-3-5-8(6-4-7)17-13(15)16/h7-8H,3-6H2,1-2H3,(H,12,14)
InChIKeyPMVICNBZWUFLKO-UHFFFAOYSA-N
MW309.16 g/mol
LogP1.80
Rot. Bonds4

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

[4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate (PubChem CID 15133125) has the molecular formula C10H17BrN2O4 and a molecular weight of 309.16 g/mol. Its IUPAC name is [4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate.

Molecular Properties

Compound Name[4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate
PubChem CID15133125
Molecular FormulaC10H17BrN2O4
Molecular Weight309.16 g/mol
Exact Mass308.04
IUPAC Name[4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate
SMILESCC(C)(Br)C(=O)NC1CCC(O[N+](=O)[O-])CC1
InChIInChI=1S/C10H17BrN2O4/c1-10(2,11)9(14)12-7-3-5-8(6-4-7)17-13(15)16/h7-8H,3-6H2,1-2H3,(H,12,14)
InChIKeyPMVICNBZWUFLKO-UHFFFAOYSA-N
XLogP1.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate?
The IUPAC name of [4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate (CID 15133125) is [4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate.
What is the SMILES notation for [4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate?
The canonical SMILES for [4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate is CC(C)(Br)C(=O)NC1CCC(O[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate?
The InChIKey is PMVICNBZWUFLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrN2O4/c1-10(2,11)9(14)12-7-3-5-8(6-4-7)17-13(15)16/h7-8H,3-6H2,1-2H3,(H,12,14).
What are the key properties of [4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate?
[4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate has a molecular weight of 309.16 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-bromo-2-methylpropanoyl)amino]cyclohexyl] nitrate is sourced from PubChem (CID 15133125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).