2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile

C13H13N3O3 — CID 82157921

IUPAC2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile
SMILESCCC1Nc2cc3c(cc2N(CC#N)C1=O)OCO3
InChIInChI=1S/C13H13N3O3/c1-2-8-13(17)16(4-3-14)10-6-12-11(18-7-19-12)5-9(10)15-8/h5-6,8,15H,2,4,7H2,1H3
InChIKeyPMPIIJYKNPFUSY-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.48
Rot. Bonds2

About 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile

2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile (PubChem CID 82157921) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile
PubChem CID82157921
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile
SMILESCCC1Nc2cc3c(cc2N(CC#N)C1=O)OCO3
InChIInChI=1S/C13H13N3O3/c1-2-8-13(17)16(4-3-14)10-6-12-11(18-7-19-12)5-9(10)15-8/h5-6,8,15H,2,4,7H2,1H3
InChIKeyPMPIIJYKNPFUSY-UHFFFAOYSA-N
XLogP1.48
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

7-ethyl-5-propyl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157916
2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetic acid
CID 82157911
5-[2-(dimethylamino)ethyl]-7-ethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157933
8-ethyl-6-(2-methylprop-2-enyl)-2,3,8,9-tetrahydro-[1,4]dioxino[2,3-g]quinoxalin-7-one
CID 82157756
5-[2-(dimethylamino)ethyl]-7-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157951
7-methyl-5-prop-2-enyl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157863
5-methyl-7-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157944
2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile
CID 82157496
5-prop-2-ynyl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157858
2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile
CID 82157708
3-ethyl-6,7-dimethyl-1-(2-methylpropyl)-3,4-dihydroquinoxalin-2-one
CID 82157237
1-(1,3-benzodioxol-5-yl)-3-ethylpiperazine-2,5-dione
CID 64959422

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile?
The IUPAC name of 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile (CID 82157921) is 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile.
What is the SMILES notation for 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile?
The canonical SMILES for 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile is CCC1Nc2cc3c(cc2N(CC#N)C1=O)OCO3.
What is the InChIKey of 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile?
The InChIKey is PMPIIJYKNPFUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-8-13(17)16(4-3-14)10-6-12-11(18-7-19-12)5-9(10)15-8/h5-6,8,15H,2,4,7H2,1H3.
What are the key properties of 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile?
2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile has a molecular weight of 259.26 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile is sourced from PubChem (CID 82157921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).