N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

C12H19ClN2O2 — CID 43620620

IUPACN-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(CCl)NC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H19ClN2O2/c13-7-11(16)14-12(17)15-6-5-9-3-1-2-4-10(9)8-15/h9-10H,1-8H2,(H,14,16,17)
InChIKeyHLUOIVINRCAGCH-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.97
Rot. Bonds1

About N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide

N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (PubChem CID 43620620) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
PubChem CID43620620
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC NameN-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
SMILESO=C(CCl)NC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C12H19ClN2O2/c13-7-11(16)14-12(17)15-6-5-9-3-1-2-4-10(9)8-15/h9-10H,1-8H2,(H,14,16,17)
InChIKeyHLUOIVINRCAGCH-UHFFFAOYSA-N
XLogP1.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.97
H-Bond Donors ≤ 51
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 N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide (CID 43620620) is N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is O=C(CCl)NC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HLUOIVINRCAGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c13-7-11(16)14-12(17)15-6-5-9-3-1-2-4-10(9)8-15/h9-10H,1-8H2,(H,14,16,17).
What are the key properties of N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide?
N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide has a molecular weight of 258.75 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroacetyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 43620620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).