6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one

C12H12ClNO — CID 140823401

IUPAC6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one
SMILES[2H]C1=C([2H])C([2H])([2H])C([2H])([2H])C(N)(c2c([2H])c([2H])c([2H])c([2H])c2Cl)C1=O
InChIInChI=1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2/i1D,2D,3D,4D2,5D,6D,7D,8D2
InChIKeyBXBPJMHHWPXBJL-NRKRWCOUSA-N
MW231.75 g/mol
LogP2.41
Rot. Bonds1

About 6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one

6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one (PubChem CID 140823401) has the molecular formula C12H12ClNO and a molecular weight of 231.75 g/mol. Its IUPAC name is 6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one.

Molecular Properties

Compound Name6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one
PubChem CID140823401
Molecular FormulaC12H12ClNO
Molecular Weight231.75 g/mol
Exact Mass231.12
IUPAC Name6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one
SMILES[2H]C1=C([2H])C([2H])([2H])C([2H])([2H])C(N)(c2c([2H])c([2H])c([2H])c([2H])c2Cl)C1=O
InChIInChI=1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2/i1D,2D,3D,4D2,5D,6D,7D,8D2
InChIKeyBXBPJMHHWPXBJL-NRKRWCOUSA-N
XLogP2.41
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one?
The IUPAC name of 6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one (CID 140823401) is 6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one.
What is the SMILES notation for 6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one?
The canonical SMILES for 6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one is [2H]C1=C([2H])C([2H])([2H])C([2H])([2H])C(N)(c2c([2H])c([2H])c([2H])c([2H])c2Cl)C1=O.
What is the InChIKey of 6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one?
The InChIKey is BXBPJMHHWPXBJL-NRKRWCOUSA-N. The full InChI is InChI=1S/C12H12ClNO/c13-10-6-2-1-5-9(10)12(14)8-4-3-7-11(12)15/h1-3,5-7H,4,8,14H2/i1D,2D,3D,4D2,5D,6D,7D,8D2.
What are the key properties of 6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one?
6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one has a molecular weight of 231.75 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-(2-chloro-3,4,5,6-tetradeuteriophenyl)-2,3,4,4,5,5-hexadeuteriocyclohex-2-en-1-one is sourced from PubChem (CID 140823401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).