4-methylbenzimidazole-1,3-diium-2-one

C8H8N2O+2 — CID 86306466

IUPAC4-methylbenzimidazole-1,3-diium-2-one
SMILESCc1cccc2c1=[NH+]C(=O)[NH+]=2
InChIInChI=1S/C8H6N2O/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3/p+2
InChIKeyBVYCHIDQDVWEGU-UHFFFAOYSA-P
MW148.16 g/mol
LogP-3.47
Rot. Bonds

About 4-methylbenzimidazole-1,3-diium-2-one

4-methylbenzimidazole-1,3-diium-2-one (PubChem CID 86306466) has the molecular formula C8H8N2O+2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-methylbenzimidazole-1,3-diium-2-one.

Molecular Properties

Compound Name4-methylbenzimidazole-1,3-diium-2-one
PubChem CID86306466
Molecular FormulaC8H8N2O+2
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name4-methylbenzimidazole-1,3-diium-2-one
SMILESCc1cccc2c1=[NH+]C(=O)[NH+]=2
InChIInChI=1S/C8H6N2O/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3/p+2
InChIKeyBVYCHIDQDVWEGU-UHFFFAOYSA-P
XLogP-3.47
TPSA45.01 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 5-3.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

5-Amino-6-methylbenzimidazol-2-one
CID 18704058
5-Methylbenzimidazol-2-one
CID 20064386
4-Methylbenzimidazolone
CID 20360222
Dimethylbenzimidazolone
CID 68557084
Propylbenzimidazolone
CID 69704668
Isopropenylbenzimidazolone
CID 70098456
Divinylbenzimidazolone
CID 129814427
5-Amino-4,6-dimethylbenzimidazol-2-one
CID 18970466
5-Amino-4,7-dimethylbenzimidazol-2-one
CID 20067069
5,6-Dimethylbenzimidazol-2-one
CID 20074344
4-Ethenyl-2,2-dimethylbenzimidazole
CID 20537676
6-Amino-4-methylbenzimidazol-2-one
CID 21528786

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzimidazole-1,3-diium-2-one?
The IUPAC name of 4-methylbenzimidazole-1,3-diium-2-one (CID 86306466) is 4-methylbenzimidazole-1,3-diium-2-one.
What is the SMILES notation for 4-methylbenzimidazole-1,3-diium-2-one?
The canonical SMILES for 4-methylbenzimidazole-1,3-diium-2-one is Cc1cccc2c1=[NH+]C(=O)[NH+]=2.
What is the InChIKey of 4-methylbenzimidazole-1,3-diium-2-one?
The InChIKey is BVYCHIDQDVWEGU-UHFFFAOYSA-P. The full InChI is InChI=1S/C8H6N2O/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3/p+2.
What are the key properties of 4-methylbenzimidazole-1,3-diium-2-one?
4-methylbenzimidazole-1,3-diium-2-one has a molecular weight of 148.16 g/mol, XLogP of -3.47, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzimidazole-1,3-diium-2-one is sourced from PubChem (CID 86306466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).