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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Related Compounds

4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile
CID 30333496
6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinoline;hydrochloride
CID 42997566
2-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenoxy]acetic acid;hydrochloride
CID 47006423
(4S)-4-ethyl-N-[4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)phenyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 2463973
2-amino-4-(1,3-benzodioxol-5-yl)-6-(4-cyanophenyl)pyridine-3-carbonitrile
CID 5120562
N,8-dimethyl-[1,3]dioxolo[4,5-g]quinolin-6-amine
CID 84622210
6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline
CID 13085991
4-(4-phenylquinolin-2-yl)benzonitrile;hydrochloride
CID 45354718
4-[5-(1,3-benzodioxol-5-yl)-1-(6-methyl-2-pyridinyl)pyrazol-3-yl]benzonitrile
CID 45272029
4-[5-(1,3-benzodioxol-5-yl)-1-phenylpyrazol-3-yl]benzonitrile
CID 141141743
4-[1-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-pyridinyl)imidazol-4-yl]benzonitrile
CID 23658310
8-methyl-6-thiophen-3-yl-[1,3]dioxolo[4,5-g]quinoline-7-carbonitrile
CID 71891221

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).