7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one

C12H16N2O2 — CID 76847774

IUPAC7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one
SMILESCCC(O)(CC)C1=CC=CC2=NC(=O)NC12
InChIInChI=1S/C12H16N2O2/c1-3-12(16,4-2)8-6-5-7-9-10(8)14-11(15)13-9/h5-7,10,16H,3-4H2,1-2H3,(H,14,15)
InChIKeyICDMFNDYZSTGBD-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.57
Rot. Bonds3

About 7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one

7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one (PubChem CID 76847774) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one
PubChem CID76847774
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one
SMILESCCC(O)(CC)C1=CC=CC2=NC(=O)NC12
InChIInChI=1S/C12H16N2O2/c1-3-12(16,4-2)8-6-5-7-9-10(8)14-11(15)13-9/h5-7,10,16H,3-4H2,1-2H3,(H,14,15)
InChIKeyICDMFNDYZSTGBD-UHFFFAOYSA-N
XLogP1.57
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one?
The IUPAC name of 7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one (CID 76847774) is 7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one.
What is the SMILES notation for 7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one?
The canonical SMILES for 7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one is CCC(O)(CC)C1=CC=CC2=NC(=O)NC12.
What is the InChIKey of 7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one?
The InChIKey is ICDMFNDYZSTGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-12(16,4-2)8-6-5-7-9-10(8)14-11(15)13-9/h5-7,10,16H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one?
7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxypentan-3-yl)-1,7a-dihydrobenzimidazol-2-one is sourced from PubChem (CID 76847774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).