1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

C11H20N2O3 — CID 45023780

IUPAC1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESO=C1N(CCO)C2CCCCC2N1CCO
InChIInChI=1S/C11H20N2O3/c14-7-5-12-9-3-1-2-4-10(9)13(6-8-15)11(12)16/h9-10,14-15H,1-8H2
InChIKeyJJAGMWAJXOBWHS-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.02
Rot. Bonds4

About 1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one

1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (PubChem CID 45023780) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.

Molecular Properties

Compound Name1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
PubChem CID45023780
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one
SMILESO=C1N(CCO)C2CCCCC2N1CCO
InChIInChI=1S/C11H20N2O3/c14-7-5-12-9-3-1-2-4-10(9)13(6-8-15)11(12)16/h9-10,14-15H,1-8H2
InChIKeyJJAGMWAJXOBWHS-UHFFFAOYSA-N
XLogP0.02
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The IUPAC name of 1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one (CID 45023780) is 1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one.
What is the SMILES notation for 1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The canonical SMILES for 1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is O=C1N(CCO)C2CCCCC2N1CCO.
What is the InChIKey of 1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
The InChIKey is JJAGMWAJXOBWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c14-7-5-12-9-3-1-2-4-10(9)13(6-8-15)11(12)16/h9-10,14-15H,1-8H2.
What are the key properties of 1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one?
1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one has a molecular weight of 228.29 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-hydroxyethyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-one is sourced from PubChem (CID 45023780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).