3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one

C13H18N2O — CID 117206757

IUPAC3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one
SMILESCc1cccc2c1[nH]c(=O)n2CC(C)(C)C
InChIInChI=1S/C13H18N2O/c1-9-6-5-7-10-11(9)14-12(16)15(10)8-13(2,3)4/h5-7H,8H2,1-4H3,(H,14,16)
InChIKeyRNUGHSMXPRJWDV-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.68
Rot. Bonds1

About 3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one

3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one (PubChem CID 117206757) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one
PubChem CID117206757
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one
SMILESCc1cccc2c1[nH]c(=O)n2CC(C)(C)C
InChIInChI=1S/C13H18N2O/c1-9-6-5-7-10-11(9)14-12(16)15(10)8-13(2,3)4/h5-7H,8H2,1-4H3,(H,14,16)
InChIKeyRNUGHSMXPRJWDV-UHFFFAOYSA-N
XLogP2.68
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-fluorophenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206721
3-[(4-hydroxyphenyl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206724
7-methyl-3-[(3-methylphenyl)methyl]-1H-benzimidazol-2-one
CID 117206645
3-[(1,1-dioxothian-4-yl)methyl]-7-methyl-1H-benzimidazol-2-one
CID 117206250
7-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazol-2-one
CID 117206445
1-(2,2-dimethylpropyl)-N-methyl-N-[(2-methyl-1,3-oxazol-4-yl)methyl]-2-oxo-3H-benzimidazole-4-carboxamide
CID 146101905
4-bromo-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one
CID 117209127
3-propyl-7-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117206752
7-bromo-3-(2-methylpropyl)-1H-benzimidazol-2-one
CID 102136451
7-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,2-dimethylpropyl)-1H-benzimidazol-2-one
CID 166338813
1-(2,2-dimethylpropyl)-6-methylpyridin-2-one
CID 169320196
3-(2,2-dimethylpropyl)-5-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117208309

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one?
The IUPAC name of 3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one (CID 117206757) is 3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one is Cc1cccc2c1[nH]c(=O)n2CC(C)(C)C.
What is the InChIKey of 3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one?
The InChIKey is RNUGHSMXPRJWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-6-5-7-10-11(9)14-12(16)15(10)8-13(2,3)4/h5-7H,8H2,1-4H3,(H,14,16).
What are the key properties of 3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one?
3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-7-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 117206757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).