2-(1H-imidazol-5-yl)-6-methyl-4H-azepine

C10H11N3 — CID 143013990

IUPAC2-(1H-imidazol-5-yl)-6-methyl-4H-azepine
SMILESCC1=CCC=C(c2cnc[nH]2)N=C1
InChIInChI=1S/C10H11N3/c1-8-3-2-4-9(12-5-8)10-6-11-7-13-10/h3-7H,2H2,1H3,(H,11,13)
InChIKeyIOHWLSJUEYJPKP-UHFFFAOYSA-N
MW173.22 g/mol
LogP2.17
Rot. Bonds1

About 2-(1H-imidazol-5-yl)-6-methyl-4H-azepine

2-(1H-imidazol-5-yl)-6-methyl-4H-azepine (PubChem CID 143013990) has the molecular formula C10H11N3 and a molecular weight of 173.22 g/mol. Its IUPAC name is 2-(1H-imidazol-5-yl)-6-methyl-4H-azepine.

Molecular Properties

Compound Name2-(1H-imidazol-5-yl)-6-methyl-4H-azepine
PubChem CID143013990
Molecular FormulaC10H11N3
Molecular Weight173.22 g/mol
Exact Mass173.10
IUPAC Name2-(1H-imidazol-5-yl)-6-methyl-4H-azepine
SMILESCC1=CCC=C(c2cnc[nH]2)N=C1
InChIInChI=1S/C10H11N3/c1-8-3-2-4-9(12-5-8)10-6-11-7-13-10/h3-7H,2H2,1H3,(H,11,13)
InChIKeyIOHWLSJUEYJPKP-UHFFFAOYSA-N
XLogP2.17
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-yl)-6-methyl-4H-azepine?
The IUPAC name of 2-(1H-imidazol-5-yl)-6-methyl-4H-azepine (CID 143013990) is 2-(1H-imidazol-5-yl)-6-methyl-4H-azepine.
What is the SMILES notation for 2-(1H-imidazol-5-yl)-6-methyl-4H-azepine?
The canonical SMILES for 2-(1H-imidazol-5-yl)-6-methyl-4H-azepine is CC1=CCC=C(c2cnc[nH]2)N=C1.
What is the InChIKey of 2-(1H-imidazol-5-yl)-6-methyl-4H-azepine?
The InChIKey is IOHWLSJUEYJPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3/c1-8-3-2-4-9(12-5-8)10-6-11-7-13-10/h3-7H,2H2,1H3,(H,11,13).
What are the key properties of 2-(1H-imidazol-5-yl)-6-methyl-4H-azepine?
2-(1H-imidazol-5-yl)-6-methyl-4H-azepine has a molecular weight of 173.22 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-yl)-6-methyl-4H-azepine is sourced from PubChem (CID 143013990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).