N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine

C13H19N3O — CID 56696401

IUPACN-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine
SMILESCC1(C)C2CC(=NO)C(C)(n3ccnc3)C1C2
InChIInChI=1S/C13H19N3O/c1-12(2)9-6-10(12)13(3,11(7-9)15-17)16-5-4-14-8-16/h4-5,8-10,17H,6-7H2,1-3H3
InChIKeyIHYPAVJPVIKBOY-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.49
Rot. Bonds1

About N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine

N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine (PubChem CID 56696401) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine.

Molecular Properties

Compound NameN-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine
PubChem CID56696401
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC NameN-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine
SMILESCC1(C)C2CC(=NO)C(C)(n3ccnc3)C1C2
InChIInChI=1S/C13H19N3O/c1-12(2)9-6-10(12)13(3,11(7-9)15-17)16-5-4-14-8-16/h4-5,8-10,17H,6-7H2,1-3H3
InChIKeyIHYPAVJPVIKBOY-UHFFFAOYSA-N
XLogP2.49
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine?
The IUPAC name of N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine (CID 56696401) is N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine.
What is the SMILES notation for N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine?
The canonical SMILES for N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine is CC1(C)C2CC(=NO)C(C)(n3ccnc3)C1C2.
What is the InChIKey of N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine?
The InChIKey is IHYPAVJPVIKBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-12(2)9-6-10(12)13(3,11(7-9)15-17)16-5-4-14-8-16/h4-5,8-10,17H,6-7H2,1-3H3.
What are the key properties of N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine?
N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine has a molecular weight of 233.31 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-imidazol-1-yl-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene)hydroxylamine is sourced from PubChem (CID 56696401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).