3-propan-2-ylcycloocta[d]imidazole

C12H14N2 — CID 90771815

IUPAC3-propan-2-ylcycloocta[d]imidazole
SMILESCC(C)n1cnc2c1C=CC=CC=C2
InChIInChI=1S/C12H14N2/c1-10(2)14-9-13-11-7-5-3-4-6-8-12(11)14/h3-10H,1-2H3
InChIKeyIXQKJTRGJOOSJC-UHFFFAOYSA-N
MW186.26 g/mol
LogP3.06
Rot. Bonds1

About 3-propan-2-ylcycloocta[d]imidazole

3-propan-2-ylcycloocta[d]imidazole (PubChem CID 90771815) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-propan-2-ylcycloocta[d]imidazole.

Molecular Properties

Compound Name3-propan-2-ylcycloocta[d]imidazole
PubChem CID90771815
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name3-propan-2-ylcycloocta[d]imidazole
SMILESCC(C)n1cnc2c1C=CC=CC=C2
InChIInChI=1S/C12H14N2/c1-10(2)14-9-13-11-7-5-3-4-6-8-12(11)14/h3-10H,1-2H3
InChIKeyIXQKJTRGJOOSJC-UHFFFAOYSA-N
XLogP3.06
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-ylcycloocta[d]imidazole?
The IUPAC name of 3-propan-2-ylcycloocta[d]imidazole (CID 90771815) is 3-propan-2-ylcycloocta[d]imidazole.
What is the SMILES notation for 3-propan-2-ylcycloocta[d]imidazole?
The canonical SMILES for 3-propan-2-ylcycloocta[d]imidazole is CC(C)n1cnc2c1C=CC=CC=C2.
What is the InChIKey of 3-propan-2-ylcycloocta[d]imidazole?
The InChIKey is IXQKJTRGJOOSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2/c1-10(2)14-9-13-11-7-5-3-4-6-8-12(11)14/h3-10H,1-2H3.
What are the key properties of 3-propan-2-ylcycloocta[d]imidazole?
3-propan-2-ylcycloocta[d]imidazole has a molecular weight of 186.26 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-ylcycloocta[d]imidazole is sourced from PubChem (CID 90771815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).