7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile

C13H11N3O2 — CID 84629981

IUPAC7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile
SMILESCNc1cc(C#N)c2cc3c(cc2n1)OCCO3
InChIInChI=1S/C13H11N3O2/c1-15-13-4-8(7-14)9-5-11-12(6-10(9)16-13)18-3-2-17-11/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyUKHQYDOJNJGMSL-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.92
Rot. Bonds1

About 7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile

7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile (PubChem CID 84629981) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile.

Molecular Properties

Compound Name7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile
PubChem CID84629981
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile
SMILESCNc1cc(C#N)c2cc3c(cc2n1)OCCO3
InChIInChI=1S/C13H11N3O2/c1-15-13-4-8(7-14)9-5-11-12(6-10(9)16-13)18-3-2-17-11/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyUKHQYDOJNJGMSL-UHFFFAOYSA-N
XLogP1.92
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,8-dimethyl-[1,3]dioxolo[4,5-g]quinolin-6-amine
CID 84622210
6-ethyl-2-(methylamino)quinoline-4-carbonitrile
CID 84621553
N,7,8-trimethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine
CID 62201799
7-amino-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-8-carbonitrile
CID 84625234
7-(difluoromethyl)-N-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine
CID 62892094
N,8-dimethyl-7-(trifluoromethyl)-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-amine
CID 63744415
ethane;N-methyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-amine
CID 176977794
N-methyl-4,8,16-trioxa-12-azatetracyclo[9.8.0.03,9.013,18]nonadeca-1,3(9),10,12,18-pentaen-19-amine
CID 106472954
5,8,15,18,25,28-hexaoxaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),10,12,14(19),20,22,24(29)-nonaene
CID 20661294
N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 1450597
5,6-dimethyl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117281368
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117291504

Frequently Asked Questions

What is the IUPAC name of 7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile?
The IUPAC name of 7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile (CID 84629981) is 7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile.
What is the SMILES notation for 7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile?
The canonical SMILES for 7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile is CNc1cc(C#N)c2cc3c(cc2n1)OCCO3.
What is the InChIKey of 7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile?
The InChIKey is UKHQYDOJNJGMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c1-15-13-4-8(7-14)9-5-11-12(6-10(9)16-13)18-3-2-17-11/h4-6H,2-3H2,1H3,(H,15,16).
What are the key properties of 7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile?
7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile has a molecular weight of 241.25 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylamino)-2,3-dihydro-[1,4]dioxino[2,3-g]quinoline-9-carbonitrile is sourced from PubChem (CID 84629981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).