1,3,3a,4-tetrahydrobenzimidazol-2-one

C7H8N2O — CID 19852999

IUPAC1,3,3a,4-tetrahydrobenzimidazol-2-one
SMILESO=C1NC2=CC=CCC2N1
InChIInChI=1S/C7H8N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-3,6H,4H2,(H2,8,9,10)
InChIKeyYJKMLKOCVBTSAL-UHFFFAOYSA-N
MW136.15 g/mol
LogP0.51
Rot. Bonds

About 1,3,3a,4-tetrahydrobenzimidazol-2-one

1,3,3a,4-tetrahydrobenzimidazol-2-one (PubChem CID 19852999) has the molecular formula C7H8N2O and a molecular weight of 136.15 g/mol. Its IUPAC name is 1,3,3a,4-tetrahydrobenzimidazol-2-one.

Molecular Properties

Compound Name1,3,3a,4-tetrahydrobenzimidazol-2-one
PubChem CID19852999
Molecular FormulaC7H8N2O
Molecular Weight136.15 g/mol
Exact Mass136.06
IUPAC Name1,3,3a,4-tetrahydrobenzimidazol-2-one
SMILESO=C1NC2=CC=CCC2N1
InChIInChI=1S/C7H8N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-3,6H,4H2,(H2,8,9,10)
InChIKeyYJKMLKOCVBTSAL-UHFFFAOYSA-N
XLogP0.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3,3a,4-tetrahydrobenzimidazol-2-one?
The IUPAC name of 1,3,3a,4-tetrahydrobenzimidazol-2-one (CID 19852999) is 1,3,3a,4-tetrahydrobenzimidazol-2-one.
What is the SMILES notation for 1,3,3a,4-tetrahydrobenzimidazol-2-one?
The canonical SMILES for 1,3,3a,4-tetrahydrobenzimidazol-2-one is O=C1NC2=CC=CCC2N1.
What is the InChIKey of 1,3,3a,4-tetrahydrobenzimidazol-2-one?
The InChIKey is YJKMLKOCVBTSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-3,6H,4H2,(H2,8,9,10).
What are the key properties of 1,3,3a,4-tetrahydrobenzimidazol-2-one?
1,3,3a,4-tetrahydrobenzimidazol-2-one has a molecular weight of 136.15 g/mol, XLogP of 0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3a,4-tetrahydrobenzimidazol-2-one is sourced from PubChem (CID 19852999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).