4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine

C16H13FN2O2 — CID 137403191

IUPAC4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine
SMILESCOc1cc(-c2cc(F)c3c(c2N=C=O)CCC3)ccn1
InChIInChI=1S/C16H13FN2O2/c1-21-15-7-10(5-6-18-15)13-8-14(17)11-3-2-4-12(11)16(13)19-9-20/h5-8H,2-4H2,1H3
InChIKeyUAXPWWYWANVEKM-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.35
Rot. Bonds3

About 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine

4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine (PubChem CID 137403191) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine.

Molecular Properties

Compound Name4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine
PubChem CID137403191
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine
SMILESCOc1cc(-c2cc(F)c3c(c2N=C=O)CCC3)ccn1
InChIInChI=1S/C16H13FN2O2/c1-21-15-7-10(5-6-18-15)13-8-14(17)11-3-2-4-12(11)16(13)19-9-20/h5-8H,2-4H2,1H3
InChIKeyUAXPWWYWANVEKM-UHFFFAOYSA-N
XLogP3.35
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine?
The IUPAC name of 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine (CID 137403191) is 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine.
What is the SMILES notation for 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine?
The canonical SMILES for 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine is COc1cc(-c2cc(F)c3c(c2N=C=O)CCC3)ccn1.
What is the InChIKey of 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine?
The InChIKey is UAXPWWYWANVEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-21-15-7-10(5-6-18-15)13-8-14(17)11-3-2-4-12(11)16(13)19-9-20/h5-8H,2-4H2,1H3.
What are the key properties of 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine?
4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine has a molecular weight of 284.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-4-isocyanato-2,3-dihydro-1H-inden-5-yl)-2-methoxypyridine is sourced from PubChem (CID 137403191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).