5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid

C11H17N3O2 — CID 117191656

IUPAC5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(CN2CCCCCC2)[nH]1
InChIInChI=1S/C11H17N3O2/c15-11(16)10-12-7-9(13-10)8-14-5-3-1-2-4-6-14/h7H,1-6,8H2,(H,12,13)(H,15,16)
InChIKeyXYISPIXUQCEGSH-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.48
Rot. Bonds3

About 5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid

5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid (PubChem CID 117191656) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid
PubChem CID117191656
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(CN2CCCCCC2)[nH]1
InChIInChI=1S/C11H17N3O2/c15-11(16)10-12-7-9(13-10)8-14-5-3-1-2-4-6-14/h7H,1-6,8H2,(H,12,13)(H,15,16)
InChIKeyXYISPIXUQCEGSH-UHFFFAOYSA-N
XLogP1.48
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid (CID 117191656) is 5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid is O=C(O)c1ncc(CN2CCCCCC2)[nH]1.
What is the InChIKey of 5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid?
The InChIKey is XYISPIXUQCEGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c15-11(16)10-12-7-9(13-10)8-14-5-3-1-2-4-6-14/h7H,1-6,8H2,(H,12,13)(H,15,16).
What are the key properties of 5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid?
5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid has a molecular weight of 223.28 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 117191656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).