(1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde

C10H10O — CID 24864594

IUPAC(1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde
SMILES[2H][C@H]1[C@H](c2ccccc2)[C@@]1([2H])C=O
InChIInChI=1S/C10H10O/c11-7-9-6-10(9)8-4-2-1-3-5-8/h1-5,7,9-10H,6H2/t9-,10-/m1/s1/i6D,9D/t6-,9-,10-
InChIKeyTYJRXMZXDBSURR-DISRSHGRSA-N
MW148.20 g/mol
LogP1.99
Rot. Bonds2

About (1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde

(1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde (PubChem CID 24864594) has the molecular formula C10H10O and a molecular weight of 148.20 g/mol. Its IUPAC name is (1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde
PubChem CID24864594
Molecular FormulaC10H10O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name(1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde
SMILES[2H][C@H]1[C@H](c2ccccc2)[C@@]1([2H])C=O
InChIInChI=1S/C10H10O/c11-7-9-6-10(9)8-4-2-1-3-5-8/h1-5,7,9-10H,6H2/t9-,10-/m1/s1/i6D,9D/t6-,9-,10-
InChIKeyTYJRXMZXDBSURR-DISRSHGRSA-N
XLogP1.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde?
The IUPAC name of (1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde (CID 24864594) is (1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde.
What is the SMILES notation for (1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde?
The canonical SMILES for (1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde is [2H][C@H]1[C@H](c2ccccc2)[C@@]1([2H])C=O.
What is the InChIKey of (1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde?
The InChIKey is TYJRXMZXDBSURR-DISRSHGRSA-N. The full InChI is InChI=1S/C10H10O/c11-7-9-6-10(9)8-4-2-1-3-5-8/h1-5,7,9-10H,6H2/t9-,10-/m1/s1/i6D,9D/t6-,9-,10-.
What are the key properties of (1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde?
(1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde has a molecular weight of 148.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S)-1,2-dideuterio-3-phenylcyclopropane-1-carbaldehyde is sourced from PubChem (CID 24864594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).