(3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone

C13H18N2O2 — CID 82895386

IUPAC(3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
SMILESCn1cncc1C(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C13H18N2O2/c1-15-9-14-8-11(15)12(16)10-3-6-17-13(7-10)4-2-5-13/h8-10H,2-7H2,1H3
InChIKeyBPYRDQQRAOGYCG-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.95
Rot. Bonds2

About (3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone

(3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone (PubChem CID 82895386) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is (3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone.

Molecular Properties

Compound Name(3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
PubChem CID82895386
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name(3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
SMILESCn1cncc1C(=O)C1CCOC2(CCC2)C1
InChIInChI=1S/C13H18N2O2/c1-15-9-14-8-11(15)12(16)10-3-6-17-13(7-10)4-2-5-13/h8-10H,2-7H2,1H3
InChIKeyBPYRDQQRAOGYCG-UHFFFAOYSA-N
XLogP1.95
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone?
The IUPAC name of (3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone (CID 82895386) is (3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone.
What is the SMILES notation for (3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone?
The canonical SMILES for (3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone is Cn1cncc1C(=O)C1CCOC2(CCC2)C1.
What is the InChIKey of (3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone?
The InChIKey is BPYRDQQRAOGYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15-9-14-8-11(15)12(16)10-3-6-17-13(7-10)4-2-5-13/h8-10H,2-7H2,1H3.
What are the key properties of (3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone?
(3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone has a molecular weight of 234.30 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylimidazol-4-yl)-(5-oxaspiro[3.5]nonan-8-yl)methanone is sourced from PubChem (CID 82895386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).