2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid

C11H14N3O2+ — CID 142560397

IUPAC2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid
SMILESCC1(C(=O)O)C=Cc2[nH]c(CN)[nH+]c2C=C1
InChIInChI=1S/C11H13N3O2/c1-11(10(15)16)4-2-7-8(3-5-11)14-9(6-12)13-7/h2-5H,6,12H2,1H3,(H,13,14)(H,15,16)/p+1
InChIKeyXUTOEFPALFGGJQ-UHFFFAOYSA-O
MW220.25 g/mol
LogP0.42
Rot. Bonds2

About 2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid

2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid (PubChem CID 142560397) has the molecular formula C11H14N3O2+ and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid.

Molecular Properties

Compound Name2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid
PubChem CID142560397
Molecular FormulaC11H14N3O2+
Molecular Weight220.25 g/mol
Exact Mass220.11
IUPAC Name2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid
SMILESCC1(C(=O)O)C=Cc2[nH]c(CN)[nH+]c2C=C1
InChIInChI=1S/C11H13N3O2/c1-11(10(15)16)4-2-7-8(3-5-11)14-9(6-12)13-7/h2-5H,6,12H2,1H3,(H,13,14)(H,15,16)/p+1
InChIKeyXUTOEFPALFGGJQ-UHFFFAOYSA-O
XLogP0.42
TPSA93.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid?
The IUPAC name of 2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid (CID 142560397) is 2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid.
What is the SMILES notation for 2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid?
The canonical SMILES for 2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid is CC1(C(=O)O)C=Cc2[nH]c(CN)[nH+]c2C=C1.
What is the InChIKey of 2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid?
The InChIKey is XUTOEFPALFGGJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H13N3O2/c1-11(10(15)16)4-2-7-8(3-5-11)14-9(6-12)13-7/h2-5H,6,12H2,1H3,(H,13,14)(H,15,16)/p+1.
What are the key properties of 2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid?
2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid has a molecular weight of 220.25 g/mol, XLogP of 0.42, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-methyl-1H-cyclohepta[d]imidazol-3-ium-6-carboxylic acid is sourced from PubChem (CID 142560397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).