2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole

C10H12N2O — CID 54488788

IUPAC2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole
SMILESCOC1=NC2C=CC=CC=C2N1C
InChIInChI=1S/C10H12N2O/c1-12-9-7-5-3-4-6-8(9)11-10(12)13-2/h3-8H,1-2H3
InChIKeyXUGWBEPBSBRVNT-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.31
Rot. Bonds

About 2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole

2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole (PubChem CID 54488788) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole.

Molecular Properties

Compound Name2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole
PubChem CID54488788
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole
SMILESCOC1=NC2C=CC=CC=C2N1C
InChIInChI=1S/C10H12N2O/c1-12-9-7-5-3-4-6-8(9)11-10(12)13-2/h3-8H,1-2H3
InChIKeyXUGWBEPBSBRVNT-UHFFFAOYSA-N
XLogP1.31
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-methyl-3aH-cyclohepta[d]imidazole
CID 53653883
1-propyl-7H-cyclohepta[d]imidazole
CID 134239217
6-methyl-8aH-cyclohepta[d]imidazole-3-carbonitrile
CID 146594044
(5E)-3,4-dimethyl-5-prop-2-enylidene-4H-imidazole
CID 163913102
3-methyl-7H-cyclohepta[d]imidazole
CID 145207332

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole?
The IUPAC name of 2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole (CID 54488788) is 2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole.
What is the SMILES notation for 2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole?
The canonical SMILES for 2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole is COC1=NC2C=CC=CC=C2N1C.
What is the InChIKey of 2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole?
The InChIKey is XUGWBEPBSBRVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-12-9-7-5-3-4-6-8(9)11-10(12)13-2/h3-8H,1-2H3.
What are the key properties of 2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole?
2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole has a molecular weight of 176.22 g/mol, XLogP of 1.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-methyl-3aH-cyclohepta[d]imidazole is sourced from PubChem (CID 54488788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).