4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride

C18H13ClN2O2 — CID 42997555

IUPAC4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride
SMILESCc1cc(-c2ccc(C#N)cc2)nc2cc3c(cc12)OCO3.Cl
InChIInChI=1S/C18H12N2O2.ClH/c1-11-6-15(13-4-2-12(9-19)3-5-13)20-16-8-18-17(7-14(11)16)21-10-22-18;/h2-8H,10H2,1H3;1H
InChIKeyRJBGWNILQFFCMB-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.23
Rot. Bonds1

About 4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride

4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride (PubChem CID 42997555) has the molecular formula C18H13ClN2O2 and a molecular weight of 324.77 g/mol. Its IUPAC name is 4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride
PubChem CID42997555
Molecular FormulaC18H13ClN2O2
Molecular Weight324.77 g/mol
Exact Mass324.07
IUPAC Name4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride
SMILESCc1cc(-c2ccc(C#N)cc2)nc2cc3c(cc12)OCO3.Cl
InChIInChI=1S/C18H12N2O2.ClH/c1-11-6-15(13-4-2-12(9-19)3-5-13)20-16-8-18-17(7-14(11)16)21-10-22-18;/h2-8H,10H2,1H3;1H
InChIKeyRJBGWNILQFFCMB-UHFFFAOYSA-N
XLogP4.23
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride?
The IUPAC name of 4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride (CID 42997555) is 4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride?
The canonical SMILES for 4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride is Cc1cc(-c2ccc(C#N)cc2)nc2cc3c(cc12)OCO3.Cl.
What is the InChIKey of 4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride?
The InChIKey is RJBGWNILQFFCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O2.ClH/c1-11-6-15(13-4-2-12(9-19)3-5-13)20-16-8-18-17(7-14(11)16)21-10-22-18;/h2-8H,10H2,1H3;1H.
What are the key properties of 4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride?
4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride has a molecular weight of 324.77 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride is sourced from PubChem (CID 42997555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).