5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde

C13H12ClFN2O2 — CID 91495852

IUPAC5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde
SMILESCOC1C=C/C(=N\c2cc(Cl)ncc2F)CC1C=O
InChIInChI=1S/C13H12ClFN2O2/c1-19-12-3-2-9(4-8(12)7-18)17-11-5-13(14)16-6-10(11)15/h2-3,5-8,12H,4H2,1H3/b17-9+
InChIKeyNERIWXRDBFMOEK-RQZCQDPDSA-N
MW282.70 g/mol
LogP2.74
Rot. Bonds3

About 5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde

5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde (PubChem CID 91495852) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is 5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde
PubChem CID91495852
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde
SMILESCOC1C=C/C(=N\c2cc(Cl)ncc2F)CC1C=O
InChIInChI=1S/C13H12ClFN2O2/c1-19-12-3-2-9(4-8(12)7-18)17-11-5-13(14)16-6-10(11)15/h2-3,5-8,12H,4H2,1H3/b17-9+
InChIKeyNERIWXRDBFMOEK-RQZCQDPDSA-N
XLogP2.74
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde (CID 91495852) is 5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde is COC1C=C/C(=N\c2cc(Cl)ncc2F)CC1C=O.
What is the InChIKey of 5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde?
The InChIKey is NERIWXRDBFMOEK-RQZCQDPDSA-N. The full InChI is InChI=1S/C13H12ClFN2O2/c1-19-12-3-2-9(4-8(12)7-18)17-11-5-13(14)16-6-10(11)15/h2-3,5-8,12H,4H2,1H3/b17-9+.
What are the key properties of 5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde?
5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde has a molecular weight of 282.70 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-fluoro-4-pyridinyl)imino]-2-methoxycyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 91495852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).