2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol

C12H13ClN2O — CID 158368243

IUPAC2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol
SMILES[2H]c1c(Cl)c([2H])c2cc(N)c(C(C)(O)C([2H])([2H])[2H])nc2c1[2H]
InChIInChI=1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3/i1D3,3D,4D,5D
InChIKeyGUHFUVLKYSQIOQ-YFNZQJCKSA-N
MW242.74 g/mol
LogP2.70
Rot. Bonds2

About 2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol

2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol (PubChem CID 158368243) has the molecular formula C12H13ClN2O and a molecular weight of 242.74 g/mol. Its IUPAC name is 2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol.

Molecular Properties

Compound Name2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol
PubChem CID158368243
Molecular FormulaC12H13ClN2O
Molecular Weight242.74 g/mol
Exact Mass242.11
IUPAC Name2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol
SMILES[2H]c1c(Cl)c([2H])c2cc(N)c(C(C)(O)C([2H])([2H])[2H])nc2c1[2H]
InChIInChI=1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3/i1D3,3D,4D,5D
InChIKeyGUHFUVLKYSQIOQ-YFNZQJCKSA-N
XLogP2.70
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.74
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol?
The IUPAC name of 2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol (CID 158368243) is 2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol.
What is the SMILES notation for 2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol?
The canonical SMILES for 2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol is [2H]c1c(Cl)c([2H])c2cc(N)c(C(C)(O)C([2H])([2H])[2H])nc2c1[2H].
What is the InChIKey of 2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol?
The InChIKey is GUHFUVLKYSQIOQ-YFNZQJCKSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-12(2,16)11-9(14)6-7-5-8(13)3-4-10(7)15-11/h3-6,16H,14H2,1-2H3/i1D3,3D,4D,5D.
What are the key properties of 2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol?
2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol has a molecular weight of 242.74 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-6-chloro-5,7,8-trideuterioquinolin-2-yl)-1,1,1-trideuteriopropan-2-ol is sourced from PubChem (CID 158368243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).