(1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde

C13H13NO2 — CID 97050123

IUPAC(1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC[C@@](C=O)(c2ccccn2)C=C1
InChIInChI=1S/C13H13NO2/c1-16-11-5-7-13(10-15,8-6-11)12-4-2-3-9-14-12/h2-7,9-10H,8H2,1H3/t13-/m0/s1
InChIKeyKQAHDFBGIPFUQT-ZDUSSCGKSA-N
MW215.25 g/mol
LogP2.01
Rot. Bonds3

About (1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde

(1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 97050123) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is (1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name(1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID97050123
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name(1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCOC1=CC[C@@](C=O)(c2ccccn2)C=C1
InChIInChI=1S/C13H13NO2/c1-16-11-5-7-13(10-15,8-6-11)12-4-2-3-9-14-12/h2-7,9-10H,8H2,1H3/t13-/m0/s1
InChIKeyKQAHDFBGIPFUQT-ZDUSSCGKSA-N
XLogP2.01
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of (1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde (CID 97050123) is (1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for (1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for (1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde is COC1=CC[C@@](C=O)(c2ccccn2)C=C1.
What is the InChIKey of (1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is KQAHDFBGIPFUQT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H13NO2/c1-16-11-5-7-13(10-15,8-6-11)12-4-2-3-9-14-12/h2-7,9-10H,8H2,1H3/t13-/m0/s1.
What are the key properties of (1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde?
(1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 215.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methoxy-1-pyridin-2-ylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 97050123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).