(3aE,9E)-6-methyl-1H-cycloocta[d]imidazole

C10H10N2 — CID 174018784

IUPAC(3aE,9E)-6-methyl-1H-cycloocta[d]imidazole
SMILESCC1=C/C=c2/nc[nH]/c2=C/C=C1
InChIInChI=1S/C10H10N2/c1-8-3-2-4-9-10(6-5-8)12-7-11-9/h2-7H,1H3,(H,11,12)/b3-2?,4-2?,6-5?,8-3?,8-5?,9-4+,10-6+
InChIKeyWZJVSAAFGUJTEG-FNNHPNNGSA-N
MW158.20 g/mol
LogP0.49
Rot. Bonds

About (3aE,9E)-6-methyl-1H-cycloocta[d]imidazole

(3aE,9E)-6-methyl-1H-cycloocta[d]imidazole (PubChem CID 174018784) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is (3aE,9E)-6-methyl-1H-cycloocta[d]imidazole.

Molecular Properties

Compound Name(3aE,9E)-6-methyl-1H-cycloocta[d]imidazole
PubChem CID174018784
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name(3aE,9E)-6-methyl-1H-cycloocta[d]imidazole
SMILESCC1=C/C=c2/nc[nH]/c2=C/C=C1
InChIInChI=1S/C10H10N2/c1-8-3-2-4-9-10(6-5-8)12-7-11-9/h2-7H,1H3,(H,11,12)/b3-2?,4-2?,6-5?,8-3?,8-5?,9-4+,10-6+
InChIKeyWZJVSAAFGUJTEG-FNNHPNNGSA-N
XLogP0.49
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aE,9E)-6-methyl-1H-cycloocta[d]imidazole?
The IUPAC name of (3aE,9E)-6-methyl-1H-cycloocta[d]imidazole (CID 174018784) is (3aE,9E)-6-methyl-1H-cycloocta[d]imidazole.
What is the SMILES notation for (3aE,9E)-6-methyl-1H-cycloocta[d]imidazole?
The canonical SMILES for (3aE,9E)-6-methyl-1H-cycloocta[d]imidazole is CC1=C/C=c2/nc[nH]/c2=C/C=C1.
What is the InChIKey of (3aE,9E)-6-methyl-1H-cycloocta[d]imidazole?
The InChIKey is WZJVSAAFGUJTEG-FNNHPNNGSA-N. The full InChI is InChI=1S/C10H10N2/c1-8-3-2-4-9-10(6-5-8)12-7-11-9/h2-7H,1H3,(H,11,12)/b3-2?,4-2?,6-5?,8-3?,8-5?,9-4+,10-6+.
What are the key properties of (3aE,9E)-6-methyl-1H-cycloocta[d]imidazole?
(3aE,9E)-6-methyl-1H-cycloocta[d]imidazole has a molecular weight of 158.20 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aE,9E)-6-methyl-1H-cycloocta[d]imidazole is sourced from PubChem (CID 174018784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).