1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine

C6H11N — CID 170991115

IUPAC1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine
SMILES[2H]C1=CN([2H])C([2H])([2H])C([2H])(C)C1([2H])[2H]
InChIInChI=1S/C6H11N/c1-6-3-2-4-7-5-6/h2,4,6-7H,3,5H2,1H3/i2D,3D2,5D2,6D/hD
InChIKeyBTHXKVXQQOUHNQ-UBUNISPFSA-N
MW104.20 g/mol
LogP1.13
Rot. Bonds

About 1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine

1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine (PubChem CID 170991115) has the molecular formula C6H11N and a molecular weight of 104.20 g/mol. Its IUPAC name is 1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine.

Molecular Properties

Compound Name1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine
PubChem CID170991115
Molecular FormulaC6H11N
Molecular Weight104.20 g/mol
Exact Mass104.13
IUPAC Name1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine
SMILES[2H]C1=CN([2H])C([2H])([2H])C([2H])(C)C1([2H])[2H]
InChIInChI=1S/C6H11N/c1-6-3-2-4-7-5-6/h2,4,6-7H,3,5H2,1H3/i2D,3D2,5D2,6D/hD
InChIKeyBTHXKVXQQOUHNQ-UBUNISPFSA-N
XLogP1.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.20
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine?
The IUPAC name of 1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine (CID 170991115) is 1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine.
What is the SMILES notation for 1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine?
The canonical SMILES for 1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine is [2H]C1=CN([2H])C([2H])([2H])C([2H])(C)C1([2H])[2H].
What is the InChIKey of 1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine?
The InChIKey is BTHXKVXQQOUHNQ-UBUNISPFSA-N. The full InChI is InChI=1S/C6H11N/c1-6-3-2-4-7-5-6/h2,4,6-7H,3,5H2,1H3/i2D,3D2,5D2,6D/hD.
What are the key properties of 1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine?
1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine has a molecular weight of 104.20 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,4,4,5-heptadeuterio-3-methylpyridine is sourced from PubChem (CID 170991115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).