1,7a-dihydrobenzimidazol-3-ium-2-one

C7H7N2O+ — CID 173010617

IUPAC1,7a-dihydrobenzimidazol-3-ium-2-one
SMILESO=C1NC2C=CC=CC2=[NH+]1
InChIInChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-5H,(H,8,10)/p+1
InChIKeyUSKOHSXXLFBRFC-UHFFFAOYSA-O
MW135.15 g/mol
LogP-1.27
Rot. Bonds

About 1,7a-dihydrobenzimidazol-3-ium-2-one

1,7a-dihydrobenzimidazol-3-ium-2-one (PubChem CID 173010617) has the molecular formula C7H7N2O+ and a molecular weight of 135.15 g/mol. Its IUPAC name is 1,7a-dihydrobenzimidazol-3-ium-2-one.

Molecular Properties

Compound Name1,7a-dihydrobenzimidazol-3-ium-2-one
PubChem CID173010617
Molecular FormulaC7H7N2O+
Molecular Weight135.15 g/mol
Exact Mass135.06
IUPAC Name1,7a-dihydrobenzimidazol-3-ium-2-one
SMILESO=C1NC2C=CC=CC2=[NH+]1
InChIInChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-5H,(H,8,10)/p+1
InChIKeyUSKOHSXXLFBRFC-UHFFFAOYSA-O
XLogP-1.27
TPSA43.07 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.15
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,7a-dihydrobenzimidazol-3-ium-2-one?
The IUPAC name of 1,7a-dihydrobenzimidazol-3-ium-2-one (CID 173010617) is 1,7a-dihydrobenzimidazol-3-ium-2-one.
What is the SMILES notation for 1,7a-dihydrobenzimidazol-3-ium-2-one?
The canonical SMILES for 1,7a-dihydrobenzimidazol-3-ium-2-one is O=C1NC2C=CC=CC2=[NH+]1.
What is the InChIKey of 1,7a-dihydrobenzimidazol-3-ium-2-one?
The InChIKey is USKOHSXXLFBRFC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-5H,(H,8,10)/p+1.
What are the key properties of 1,7a-dihydrobenzimidazol-3-ium-2-one?
1,7a-dihydrobenzimidazol-3-ium-2-one has a molecular weight of 135.15 g/mol, XLogP of -1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7a-dihydrobenzimidazol-3-ium-2-one is sourced from PubChem (CID 173010617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).