5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one

C11H16N2O — CID 153268448

IUPAC5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one
SMILESCCC(C)C1=CC=C2NC(=O)NC2C1
InChIInChI=1S/C11H16N2O/c1-3-7(2)8-4-5-9-10(6-8)13-11(14)12-9/h4-5,7,10H,3,6H2,1-2H3,(H2,12,13,14)
InChIKeyWWQKFLDHRXPBPX-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.93
Rot. Bonds2

About 5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one

5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one (PubChem CID 153268448) has the molecular formula C11H16N2O and a molecular weight of 192.26 g/mol. Its IUPAC name is 5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one
PubChem CID153268448
Molecular FormulaC11H16N2O
Molecular Weight192.26 g/mol
Exact Mass192.13
IUPAC Name5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one
SMILESCCC(C)C1=CC=C2NC(=O)NC2C1
InChIInChI=1S/C11H16N2O/c1-3-7(2)8-4-5-9-10(6-8)13-11(14)12-9/h4-5,7,10H,3,6H2,1-2H3,(H2,12,13,14)
InChIKeyWWQKFLDHRXPBPX-UHFFFAOYSA-N
XLogP1.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1,3,3a,4-tetrahydrobenzimidazol-2-one;1-chlorobutane
CID 174957258
(4S)-4-(1-hydroxypropyl)azetidin-2-one
CID 18638683
6-butan-2-ylcyclohepta-3,5-diene-1,2-dione
CID 74763913
6-butan-2-yl-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 134459607
6-[4-(1-cyclopropylpropan-2-ylamino)phenyl]-1,3-diazinane-2,4-dione
CID 167990812
1-butan-2-yl-4-tert-butylcyclohexa-1,3-diene
CID 143023152
5-pentan-3-ylimidazolidine-2,4-dione
CID 11435187
4-(4-butan-2-ylphenyl)-1-methylimidazolidin-2-one
CID 116980818
[(1R)-3-butan-2-ylcyclopent-3-en-1-yl]methanol
CID 10487087
5-butan-2-yl-3-methyl-3,4-dihydropyridine
CID 166850848
3-butan-2-ylcyclohex-2-en-1-amine
CID 79446564
8-(2-butan-2-ylphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62739265

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one?
The IUPAC name of 5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one (CID 153268448) is 5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one.
What is the SMILES notation for 5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one?
The canonical SMILES for 5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one is CCC(C)C1=CC=C2NC(=O)NC2C1.
What is the InChIKey of 5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one?
The InChIKey is WWQKFLDHRXPBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O/c1-3-7(2)8-4-5-9-10(6-8)13-11(14)12-9/h4-5,7,10H,3,6H2,1-2H3,(H2,12,13,14).
What are the key properties of 5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one?
5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one has a molecular weight of 192.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one is sourced from PubChem (CID 153268448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).