(3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one

C13H16N2O — CID 41286244

IUPAC(3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESCCC[C@@]12CCC(=O)N1c1ccccc1N2
InChIInChI=1S/C13H16N2O/c1-2-8-13-9-7-12(16)15(13)11-6-4-3-5-10(11)14-13/h3-6,14H,2,7-9H2,1H3/t13-/m0/s1
InChIKeyMAWMCMZLVZCDQY-ZDUSSCGKSA-N
MW216.28 g/mol
LogP2.74
Rot. Bonds2

About (3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one

(3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (PubChem CID 41286244) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is (3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.

Molecular Properties

Compound Name(3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
PubChem CID41286244
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name(3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
SMILESCCC[C@@]12CCC(=O)N1c1ccccc1N2
InChIInChI=1S/C13H16N2O/c1-2-8-13-9-7-12(16)15(13)11-6-4-3-5-10(11)14-13/h3-6,14H,2,7-9H2,1H3/t13-/m0/s1
InChIKeyMAWMCMZLVZCDQY-ZDUSSCGKSA-N
XLogP2.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS)-3a-(trifluoromethyl)-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one
CID 86337079
2,3-dipropyl-1H-benzimidazole-2-carbaldehyde
CID 175299731
2-hydroxy-3a-methyl-4H-pyrrolo[1,2-a]benzimidazol-1-one
CID 20899687
6-(2-hydroxyphenyl)-1-oxa-6-azaspiro[4.4]nonane-2,7-dione
CID 23044514
4a-methyl-2,3,4,5-tetrahydropyrimido[1,6-a]benzimidazole-1-thione
CID 10331030
1-benzyl-5-hydroxy-5-propylpyrrolidin-2-one
CID 135039839
(7aR)-7a-(trifluoromethyl)-8,9-dihydro-7H-pyrrolo[1,2-a]perimidin-10-one
CID 86337067
1-oxo-N-propyl-2,3-dihydropyrrolo[2,1-b][1,3]benzothiazole-3a-carboxamide
CID 42924795
2,2-dimethyl-3-phenyl-1H-benzimidazole
CID 145358032
(3aS)-N-(4-butoxyphenyl)-1,5-dioxo-3,4-dihydro-2H-pyrrolo[1,2-a]quinazoline-3a-carboxamide
CID 51974892
1-(2-propoxyethyl)spiro[4H-quinoxaline-3,4'-piperidine]-2-one
CID 70728043
2-ethylsulfonyl-2-propyl-3H-1,3-benzoxazole
CID 90300803

Frequently Asked Questions

What is the IUPAC name of (3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The IUPAC name of (3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one (CID 41286244) is (3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one.
What is the SMILES notation for (3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The canonical SMILES for (3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is CCC[C@@]12CCC(=O)N1c1ccccc1N2.
What is the InChIKey of (3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
The InChIKey is MAWMCMZLVZCDQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-8-13-9-7-12(16)15(13)11-6-4-3-5-10(11)14-13/h3-6,14H,2,7-9H2,1H3/t13-/m0/s1.
What are the key properties of (3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one?
(3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3a-propyl-3,4-dihydro-2H-pyrrolo[1,2-a]benzimidazol-1-one is sourced from PubChem (CID 41286244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).