1-chloro-5-fluoroisoquinoline-7-carbonitrile

C10H4ClFN2 — CID 168974249

IUPAC1-chloro-5-fluoroisoquinoline-7-carbonitrile
SMILESN#Cc1cc(F)c2ccnc(Cl)c2c1
InChIInChI=1S/C10H4ClFN2/c11-10-8-3-6(5-13)4-9(12)7(8)1-2-14-10/h1-4H
InChIKeyFHPZBSPERYSTOG-UHFFFAOYSA-N
MW206.61 g/mol
LogP2.90
Rot. Bonds

About 1-chloro-5-fluoroisoquinoline-7-carbonitrile

1-chloro-5-fluoroisoquinoline-7-carbonitrile (PubChem CID 168974249) has the molecular formula C10H4ClFN2 and a molecular weight of 206.61 g/mol. Its IUPAC name is 1-chloro-5-fluoroisoquinoline-7-carbonitrile.

Molecular Properties

Compound Name1-chloro-5-fluoroisoquinoline-7-carbonitrile
PubChem CID168974249
Molecular FormulaC10H4ClFN2
Molecular Weight206.61 g/mol
Exact Mass206.00
IUPAC Name1-chloro-5-fluoroisoquinoline-7-carbonitrile
SMILESN#Cc1cc(F)c2ccnc(Cl)c2c1
InChIInChI=1S/C10H4ClFN2/c11-10-8-3-6(5-13)4-9(12)7(8)1-2-14-10/h1-4H
InChIKeyFHPZBSPERYSTOG-UHFFFAOYSA-N
XLogP2.90
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.61
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-fluorobenzo[f]isoquinoline
CID 155141941
1-chloro-6-fluoroisoquinoline-5-carbonitrile
CID 154729639
4-chloro-3,5-difluorobenzonitrile
CID 19612372
3-chloro-4-(4-chloro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-5-fluorobenzonitrile
CID 86723314
3-chloro-5-fluoro-4-phenylmethoxybenzonitrile
CID 117408938
3,5-difluoro-4-[(2-methyl-3-pyridinyl)oxy]benzonitrile
CID 81283347
3,5-difluoro-4-phenylmethoxybenzonitrile
CID 57445722
2-chloro-N-(5-cyano-3-fluoro-2-methylphenyl)pyridine-3-sulfonamide
CID 61045161
4-fluoro-1H-indazole-6-carbonitrile
CID 53399325
3,5-difluoro-4-[methyl(pyridin-4-ylmethyl)amino]benzonitrile
CID 71996789
9-fluoro-5-oxochromeno[2,3-b]pyridine-7-carbonitrile
CID 176770273
3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile
CID 88956457

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-fluoroisoquinoline-7-carbonitrile?
The IUPAC name of 1-chloro-5-fluoroisoquinoline-7-carbonitrile (CID 168974249) is 1-chloro-5-fluoroisoquinoline-7-carbonitrile.
What is the SMILES notation for 1-chloro-5-fluoroisoquinoline-7-carbonitrile?
The canonical SMILES for 1-chloro-5-fluoroisoquinoline-7-carbonitrile is N#Cc1cc(F)c2ccnc(Cl)c2c1.
What is the InChIKey of 1-chloro-5-fluoroisoquinoline-7-carbonitrile?
The InChIKey is FHPZBSPERYSTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClFN2/c11-10-8-3-6(5-13)4-9(12)7(8)1-2-14-10/h1-4H.
What are the key properties of 1-chloro-5-fluoroisoquinoline-7-carbonitrile?
1-chloro-5-fluoroisoquinoline-7-carbonitrile has a molecular weight of 206.61 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-fluoroisoquinoline-7-carbonitrile is sourced from PubChem (CID 168974249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).