[3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol

C13H12ClFN2O2 — CID 87138211

IUPAC[3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol
SMILESCOC1C=CC(Nc2cc(Cl)ncc2F)=CC1=CO
InChIInChI=1S/C13H12ClFN2O2/c1-19-12-3-2-9(4-8(12)7-18)17-11-5-13(14)16-6-10(11)15/h2-7,12,18H,1H3,(H,16,17)
InChIKeyIYBGKCKTEDJILA-UHFFFAOYSA-N
MW282.70 g/mol
LogP3.20
Rot. Bonds3

About [3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol

[3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol (PubChem CID 87138211) has the molecular formula C13H12ClFN2O2 and a molecular weight of 282.70 g/mol. Its IUPAC name is [3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol.

Molecular Properties

Compound Name[3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol
PubChem CID87138211
Molecular FormulaC13H12ClFN2O2
Molecular Weight282.70 g/mol
Exact Mass282.06
IUPAC Name[3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol
SMILESCOC1C=CC(Nc2cc(Cl)ncc2F)=CC1=CO
InChIInChI=1S/C13H12ClFN2O2/c1-19-12-3-2-9(4-8(12)7-18)17-11-5-13(14)16-6-10(11)15/h2-7,12,18H,1H3,(H,16,17)
InChIKeyIYBGKCKTEDJILA-UHFFFAOYSA-N
XLogP3.20
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.70
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol?
The IUPAC name of [3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol (CID 87138211) is [3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol.
What is the SMILES notation for [3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol?
The canonical SMILES for [3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol is COC1C=CC(Nc2cc(Cl)ncc2F)=CC1=CO.
What is the InChIKey of [3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol?
The InChIKey is IYBGKCKTEDJILA-UHFFFAOYSA-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/h2-7,12,18H,1H3,(H,16,17).
What are the key properties of [3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol?
[3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol has a molecular weight of 282.70 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-5-fluoro-4-pyridinyl)amino]-6-methoxycyclohexa-2,4-dien-1-ylidene]methanol is sourced from PubChem (CID 87138211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).