1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one

C13H23ClN2O — CID 55246208

IUPAC1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H23ClN2O/c1-13(2,10-14)12(17)16-8-4-7-15-6-3-5-11(15)9-16/h11H,3-10H2,1-2H3
InChIKeyHOCRRYLJLYDCEK-UHFFFAOYSA-N
MW258.79 g/mol
LogP1.95
Rot. Bonds2

About 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one

1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one (PubChem CID 55246208) has the molecular formula C13H23ClN2O and a molecular weight of 258.79 g/mol. Its IUPAC name is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
PubChem CID55246208
Molecular FormulaC13H23ClN2O
Molecular Weight258.79 g/mol
Exact Mass258.15
IUPAC Name1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one
SMILESCC(C)(CCl)C(=O)N1CCCN2CCCC2C1
InChIInChI=1S/C13H23ClN2O/c1-13(2,10-14)12(17)16-8-4-7-15-6-3-5-11(15)9-16/h11H,3-10H2,1-2H3
InChIKeyHOCRRYLJLYDCEK-UHFFFAOYSA-N
XLogP1.95
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one (CID 55246208) is 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one is CC(C)(CCl)C(=O)N1CCCN2CCCC2C1.
What is the InChIKey of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one?
The InChIKey is HOCRRYLJLYDCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O/c1-13(2,10-14)12(17)16-8-4-7-15-6-3-5-11(15)9-16/h11H,3-10H2,1-2H3.
What are the key properties of 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one?
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one has a molecular weight of 258.79 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-chloro-2,2-dimethylpropan-1-one is sourced from PubChem (CID 55246208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).