(1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile

C8H11N — CID 136830170

IUPAC(1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile
SMILES[2H][C@@H]1[C@@H](C#N)[C@H](C)C=C[C@@H]1[2H]
InChIInChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2,4,7-8H,3,5H2,1H3/t7-,8+/m1/s1/i3D,5D/t3-,5-,7+,8-/m0
InChIKeyQNBUNDFJTSPPAD-HTYNRITLSA-N
MW123.20 g/mol
LogP2.11
Rot. Bonds

About (1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile

(1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile (PubChem CID 136830170) has the molecular formula C8H11N and a molecular weight of 123.20 g/mol. Its IUPAC name is (1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile
PubChem CID136830170
Molecular FormulaC8H11N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile
SMILES[2H][C@@H]1[C@@H](C#N)[C@H](C)C=C[C@@H]1[2H]
InChIInChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2,4,7-8H,3,5H2,1H3/t7-,8+/m1/s1/i3D,5D/t3-,5-,7+,8-/m0
InChIKeyQNBUNDFJTSPPAD-HTYNRITLSA-N
XLogP2.11
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile?
The IUPAC name of (1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile (CID 136830170) is (1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile.
What is the SMILES notation for (1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile?
The canonical SMILES for (1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile is [2H][C@@H]1[C@@H](C#N)[C@H](C)C=C[C@@H]1[2H].
What is the InChIKey of (1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile?
The InChIKey is QNBUNDFJTSPPAD-HTYNRITLSA-N. The full InChI is InChI=1S/C8H11N/c1-7-4-2-3-5-8(7)6-9/h2,4,7-8H,3,5H2,1H3/t7-,8+/m1/s1/i3D,5D/t3-,5-,7+,8-/m0.
What are the key properties of (1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile?
(1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile has a molecular weight of 123.20 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,6S)-5,6-dideuterio-2-methylcyclohex-3-ene-1-carbonitrile is sourced from PubChem (CID 136830170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).