2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid

C14H17N3O2 — CID 116938647

IUPAC2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1nc2cc(C(N)C3CC3C(=O)O)ccc2n1C
InChIInChI=1S/C14H17N3O2/c1-7-16-11-5-8(3-4-12(11)17(7)2)13(15)9-6-10(9)14(18)19/h3-5,9-10,13H,6,15H2,1-2H3,(H,18,19)
InChIKeyXKDIVVHIUZLUDC-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.60
Rot. Bonds3

About 2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid

2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116938647) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116938647
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1nc2cc(C(N)C3CC3C(=O)O)ccc2n1C
InChIInChI=1S/C14H17N3O2/c1-7-16-11-5-8(3-4-12(11)17(7)2)13(15)9-6-10(9)14(18)19/h3-5,9-10,13H,6,15H2,1-2H3,(H,18,19)
InChIKeyXKDIVVHIUZLUDC-UHFFFAOYSA-N
XLogP1.60
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid (CID 116938647) is 2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid is Cc1nc2cc(C(N)C3CC3C(=O)O)ccc2n1C.
What is the InChIKey of 2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XKDIVVHIUZLUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-7-16-11-5-8(3-4-12(11)17(7)2)13(15)9-6-10(9)14(18)19/h3-5,9-10,13H,6,15H2,1-2H3,(H,18,19).
What are the key properties of 2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid?
2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116938647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).