1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one

C14H18N2O2 — CID 60708777

IUPAC1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-14(2,3)12(17)9-16-11-8-6-5-7-10(11)15(4)13(16)18/h5-8H,9H2,1-4H3
InChIKeySQXWVQYNZSWPDL-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.96
Rot. Bonds2

About 1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one

1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one (PubChem CID 60708777) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one
PubChem CID60708777
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CC(=O)C(C)(C)C)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-14(2,3)12(17)9-16-11-8-6-5-7-10(11)15(4)13(16)18/h5-8H,9H2,1-4H3
InChIKeySQXWVQYNZSWPDL-UHFFFAOYSA-N
XLogP1.96
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one?
The IUPAC name of 1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one (CID 60708777) is 1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one is Cn1c(=O)n(CC(=O)C(C)(C)C)c2ccccc21.
What is the InChIKey of 1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one?
The InChIKey is SQXWVQYNZSWPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)12(17)9-16-11-8-6-5-7-10(11)15(4)13(16)18/h5-8H,9H2,1-4H3.
What are the key properties of 1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one?
1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one has a molecular weight of 246.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethyl-2-oxobutyl)-3-methylbenzimidazol-2-one is sourced from PubChem (CID 60708777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).