ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate

C12H12Cl2N2O2 — CID 82001665

IUPACethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate
SMILESCCOC(=O)C(C)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C12H12Cl2N2O2/c1-3-18-12(17)6(2)11-15-9-4-7(13)8(14)5-10(9)16-11/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyPSYXSBRSNCMFKD-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.54
Rot. Bonds3

About ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate

ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate (PubChem CID 82001665) has the molecular formula C12H12Cl2N2O2 and a molecular weight of 287.15 g/mol. Its IUPAC name is ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate
PubChem CID82001665
Molecular FormulaC12H12Cl2N2O2
Molecular Weight287.15 g/mol
Exact Mass286.03
IUPAC Nameethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate
SMILESCCOC(=O)C(C)c1nc2cc(Cl)c(Cl)cc2[nH]1
InChIInChI=1S/C12H12Cl2N2O2/c1-3-18-12(17)6(2)11-15-9-4-7(13)8(14)5-10(9)16-11/h4-6H,3H2,1-2H3,(H,15,16)
InChIKeyPSYXSBRSNCMFKD-UHFFFAOYSA-N
XLogP3.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate?
The IUPAC name of ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate (CID 82001665) is ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate.
What is the SMILES notation for ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate?
The canonical SMILES for ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate is CCOC(=O)C(C)c1nc2cc(Cl)c(Cl)cc2[nH]1.
What is the InChIKey of ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate?
The InChIKey is PSYXSBRSNCMFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O2/c1-3-18-12(17)6(2)11-15-9-4-7(13)8(14)5-10(9)16-11/h4-6H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate?
ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate has a molecular weight of 287.15 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-dichloro-1H-benzimidazol-2-yl)propanoate is sourced from PubChem (CID 82001665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).