methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate

C11H12ClN3O2 — CID 61294077

IUPACmethyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate
SMILESCOC(=O)CCn1c(N)nc2cccc(Cl)c21
InChIInChI=1S/C11H12ClN3O2/c1-17-9(16)5-6-15-10-7(12)3-2-4-8(10)14-11(15)13/h2-4H,5-6H2,1H3,(H2,13,14)
InChIKeyOUHHIZMLPJGBKK-UHFFFAOYSA-N
MW253.69 g/mol
LogP1.84
Rot. Bonds3

About methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate

methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate (PubChem CID 61294077) has the molecular formula C11H12ClN3O2 and a molecular weight of 253.69 g/mol. Its IUPAC name is methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate
PubChem CID61294077
Molecular FormulaC11H12ClN3O2
Molecular Weight253.69 g/mol
Exact Mass253.06
IUPAC Namemethyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate
SMILESCOC(=O)CCn1c(N)nc2cccc(Cl)c21
InChIInChI=1S/C11H12ClN3O2/c1-17-9(16)5-6-15-10-7(12)3-2-4-8(10)14-11(15)13/h2-4H,5-6H2,1H3,(H2,13,14)
InChIKeyOUHHIZMLPJGBKK-UHFFFAOYSA-N
XLogP1.84
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.69
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate?
The IUPAC name of methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate (CID 61294077) is methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate.
What is the SMILES notation for methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate?
The canonical SMILES for methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate is COC(=O)CCn1c(N)nc2cccc(Cl)c21.
What is the InChIKey of methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate?
The InChIKey is OUHHIZMLPJGBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2/c1-17-9(16)5-6-15-10-7(12)3-2-4-8(10)14-11(15)13/h2-4H,5-6H2,1H3,(H2,13,14).
What are the key properties of methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate?
methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate has a molecular weight of 253.69 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate is sourced from PubChem (CID 61294077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).