2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid

C13H15N3O2 — CID 116953841

IUPAC2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1ccc2nc[nH]c2c1)C1CC1C(=O)O
InChIInChI=1S/C13H15N3O2/c1-14-12(8-5-9(8)13(17)18)7-2-3-10-11(4-7)16-6-15-10/h2-4,6,8-9,12,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyFQZHJWPUDWZULY-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.54
Rot. Bonds4

About 2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid

2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116953841) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID116953841
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCNC(c1ccc2nc[nH]c2c1)C1CC1C(=O)O
InChIInChI=1S/C13H15N3O2/c1-14-12(8-5-9(8)13(17)18)7-2-3-10-11(4-7)16-6-15-10/h2-4,6,8-9,12,14H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyFQZHJWPUDWZULY-UHFFFAOYSA-N
XLogP1.54
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid (CID 116953841) is 2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid is CNC(c1ccc2nc[nH]c2c1)C1CC1C(=O)O.
What is the InChIKey of 2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is FQZHJWPUDWZULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-14-12(8-5-9(8)13(17)18)7-2-3-10-11(4-7)16-6-15-10/h2-4,6,8-9,12,14H,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid?
2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3H-benzimidazol-5-yl(methylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116953841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).