2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile

C13H13Cl2N3O — CID 82157708

IUPAC2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile
SMILESCC(C)C1Nc2cc(Cl)c(Cl)cc2N(CC#N)C1=O
InChIInChI=1S/C13H13Cl2N3O/c1-7(2)12-13(19)18(4-3-16)11-6-9(15)8(14)5-10(11)17-12/h5-7,12,17H,4H2,1-2H3
InChIKeyOTSUIENEYFTBCB-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.30
Rot. Bonds2

About 2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile

2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile (PubChem CID 82157708) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile
PubChem CID82157708
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile
SMILESCC(C)C1Nc2cc(Cl)c(Cl)cc2N(CC#N)C1=O
InChIInChI=1S/C13H13Cl2N3O/c1-7(2)12-13(19)18(4-3-16)11-6-9(15)8(14)5-10(11)17-12/h5-7,12,17H,4H2,1-2H3
InChIKeyOTSUIENEYFTBCB-UHFFFAOYSA-N
XLogP3.30
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

6,7-dichloro-1,3-di(propan-2-yl)-3,4-dihydroquinoxalin-2-one
CID 82157709
1-hexyl-6,7-dimethyl-3-propan-2-yl-3,4-dihydroquinoxalin-2-one
CID 82157206
6,7-dichloro-1-(2,3-dihydroxypropyl)-3-methyl-3,4-dihydroquinoxalin-2-one
CID 82157674
6-chloro-1-methyl-3-propan-2-yl-3,4-dihydroquinoxalin-2-one
CID 84629259
5-[2-(dimethylamino)ethyl]-7-propan-2-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-6-one
CID 82157951
2-(7-ethyl-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]quinoxalin-5-yl)acetonitrile
CID 82157921
2-(6,7-difluoro-2-oxo-3-phenyl-3,4-dihydroquinoxalin-1-yl)acetonitrile
CID 82157496
6-ethyl-1-methyl-3-propan-2-yl-3,4-dihydroquinoxalin-2-one
CID 84627150
1,6-dimethyl-3-propan-2-yl-3,4-dihydroquinoxalin-2-one
CID 84622977
1-(3,4-dichlorophenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64961924
2-(2,5-dioxo-4-propan-2-ylimidazolidin-1-yl)-N-(2,4,6-trichlorophenyl)acetamide
CID 18225476
1-(2-methylprop-2-enyl)-3-propan-2-yl-3,4-dihydroquinoxalin-2-one
CID 82157186

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile?
The IUPAC name of 2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile (CID 82157708) is 2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile.
What is the SMILES notation for 2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile?
The canonical SMILES for 2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile is CC(C)C1Nc2cc(Cl)c(Cl)cc2N(CC#N)C1=O.
What is the InChIKey of 2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile?
The InChIKey is OTSUIENEYFTBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-7(2)12-13(19)18(4-3-16)11-6-9(15)8(14)5-10(11)17-12/h5-7,12,17H,4H2,1-2H3.
What are the key properties of 2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile?
2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile has a molecular weight of 298.17 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dichloro-2-oxo-3-propan-2-yl-3,4-dihydroquinoxalin-1-yl)acetonitrile is sourced from PubChem (CID 82157708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).