1-chloro-7-fluoroisoquinoline-3-carbonitrile

C10H4ClFN2 — CID 84674705

IUPAC1-chloro-7-fluoroisoquinoline-3-carbonitrile
SMILESN#Cc1cc2ccc(F)cc2c(Cl)n1
InChIInChI=1S/C10H4ClFN2/c11-10-9-4-7(12)2-1-6(9)3-8(5-13)14-10/h1-4H
InChIKeyROPUXMLXAFRKKQ-UHFFFAOYSA-N
MW206.61 g/mol
LogP2.90
Rot. Bonds

About 1-chloro-7-fluoroisoquinoline-3-carbonitrile

1-chloro-7-fluoroisoquinoline-3-carbonitrile (PubChem CID 84674705) has the molecular formula C10H4ClFN2 and a molecular weight of 206.61 g/mol. Its IUPAC name is 1-chloro-7-fluoroisoquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-chloro-7-fluoroisoquinoline-3-carbonitrile
PubChem CID84674705
Molecular FormulaC10H4ClFN2
Molecular Weight206.61 g/mol
Exact Mass206.00
IUPAC Name1-chloro-7-fluoroisoquinoline-3-carbonitrile
SMILESN#Cc1cc2ccc(F)cc2c(Cl)n1
InChIInChI=1S/C10H4ClFN2/c11-10-9-4-7(12)2-1-6(9)3-8(5-13)14-10/h1-4H
InChIKeyROPUXMLXAFRKKQ-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

1-chloroisoquinoline-3-carbonitrile
CID 22250128
4-chloro-6-fluoroquinoline-2-carbonitrile
CID 83527195
1-chloro-6-methoxyisoquinoline-3-carbonitrile
CID 84684201
4-fluoropyridine-2,6-dicarbonitrile
CID 175672759
6-fluoro-1-methoxyisoquinoline-3-carbonitrile
CID 84670486
1-chloro-5-methylisoquinoline-3-carbonitrile
CID 84671151
3-chloro-7-fluoro-1-methylisoquinoline
CID 154728230
4-chloro-6-fluoro-2-(trifluoromethyl)quinazoline
CID 34176284
3-chloro-5-fluoro-1H-indole-2-carbonitrile
CID 67516423
2-chloro-7-fluoronaphthalen-1-ol
CID 175899189
1,6-dichloro-9-fluorobenzo[c][1,6]naphthyridine
CID 59375375
4,7,8-trichloroquinoline-2-carbonitrile
CID 146674031

Frequently Asked Questions

What is the IUPAC name of 1-chloro-7-fluoroisoquinoline-3-carbonitrile?
The IUPAC name of 1-chloro-7-fluoroisoquinoline-3-carbonitrile (CID 84674705) is 1-chloro-7-fluoroisoquinoline-3-carbonitrile.
What is the SMILES notation for 1-chloro-7-fluoroisoquinoline-3-carbonitrile?
The canonical SMILES for 1-chloro-7-fluoroisoquinoline-3-carbonitrile is N#Cc1cc2ccc(F)cc2c(Cl)n1.
What is the InChIKey of 1-chloro-7-fluoroisoquinoline-3-carbonitrile?
The InChIKey is ROPUXMLXAFRKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClFN2/c11-10-9-4-7(12)2-1-6(9)3-8(5-13)14-10/h1-4H.
What are the key properties of 1-chloro-7-fluoroisoquinoline-3-carbonitrile?
1-chloro-7-fluoroisoquinoline-3-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-7-fluoroisoquinoline-3-carbonitrile is sourced from PubChem (CID 84674705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).