ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate

C13H15ClN2O3 — CID 171504478

IUPACethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc2c(C(C)O)cc(Cl)cc2[nH]1
InChIInChI=1S/C13H15ClN2O3/c1-3-19-12(18)6-11-15-10-5-8(14)4-9(7(2)17)13(10)16-11/h4-5,7,17H,3,6H2,1-2H3,(H,15,16)
InChIKeyYUEHBCBQTQDSEY-UHFFFAOYSA-N
MW282.73 g/mol
LogP2.38
Rot. Bonds4

About ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate

ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate (PubChem CID 171504478) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate
PubChem CID171504478
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Nameethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate
SMILESCCOC(=O)Cc1nc2c(C(C)O)cc(Cl)cc2[nH]1
InChIInChI=1S/C13H15ClN2O3/c1-3-19-12(18)6-11-15-10-5-8(14)4-9(7(2)17)13(10)16-11/h4-5,7,17H,3,6H2,1-2H3,(H,15,16)
InChIKeyYUEHBCBQTQDSEY-UHFFFAOYSA-N
XLogP2.38
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate (CID 171504478) is ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate is CCOC(=O)Cc1nc2c(C(C)O)cc(Cl)cc2[nH]1.
What is the InChIKey of ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate?
The InChIKey is YUEHBCBQTQDSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-3-19-12(18)6-11-15-10-5-8(14)4-9(7(2)17)13(10)16-11/h4-5,7,17H,3,6H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate?
ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate has a molecular weight of 282.73 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-chloro-4-(1-hydroxyethyl)-1H-benzimidazol-2-yl]acetate is sourced from PubChem (CID 171504478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).