4-chloro-8-methoxycinnoline-3-carbonitrile

C10H6ClN3O — CID 83889131

IUPAC4-chloro-8-methoxycinnoline-3-carbonitrile
SMILESCOc1cccc2c(Cl)c(C#N)nnc12
InChIInChI=1S/C10H6ClN3O/c1-15-8-4-2-3-6-9(11)7(5-12)13-14-10(6)8/h2-4H,1H3
InChIKeyYYDSZZBIDAJSIB-UHFFFAOYSA-N
MW219.63 g/mol
LogP2.16
Rot. Bonds1

About 4-chloro-8-methoxycinnoline-3-carbonitrile

4-chloro-8-methoxycinnoline-3-carbonitrile (PubChem CID 83889131) has the molecular formula C10H6ClN3O and a molecular weight of 219.63 g/mol. Its IUPAC name is 4-chloro-8-methoxycinnoline-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-8-methoxycinnoline-3-carbonitrile
PubChem CID83889131
Molecular FormulaC10H6ClN3O
Molecular Weight219.63 g/mol
Exact Mass219.02
IUPAC Name4-chloro-8-methoxycinnoline-3-carbonitrile
SMILESCOc1cccc2c(Cl)c(C#N)nnc12
InChIInChI=1S/C10H6ClN3O/c1-15-8-4-2-3-6-9(11)7(5-12)13-14-10(6)8/h2-4H,1H3
InChIKeyYYDSZZBIDAJSIB-UHFFFAOYSA-N
XLogP2.16
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-methoxycinnoline-3-carbonitrile?
The IUPAC name of 4-chloro-8-methoxycinnoline-3-carbonitrile (CID 83889131) is 4-chloro-8-methoxycinnoline-3-carbonitrile.
What is the SMILES notation for 4-chloro-8-methoxycinnoline-3-carbonitrile?
The canonical SMILES for 4-chloro-8-methoxycinnoline-3-carbonitrile is COc1cccc2c(Cl)c(C#N)nnc12.
What is the InChIKey of 4-chloro-8-methoxycinnoline-3-carbonitrile?
The InChIKey is YYDSZZBIDAJSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClN3O/c1-15-8-4-2-3-6-9(11)7(5-12)13-14-10(6)8/h2-4H,1H3.
What are the key properties of 4-chloro-8-methoxycinnoline-3-carbonitrile?
4-chloro-8-methoxycinnoline-3-carbonitrile has a molecular weight of 219.63 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8-methoxycinnoline-3-carbonitrile is sourced from PubChem (CID 83889131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).