2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile

C14H11Cl2N3O2 — CID 170426503

IUPAC2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile
SMILESCN1CCn2c(cc3c(OCC#N)cc(Cl)c(Cl)c32)C1=O
InChIInChI=1S/C14H11Cl2N3O2/c1-18-3-4-19-10(14(18)20)6-8-11(21-5-2-17)7-9(15)12(16)13(8)19/h6-7H,3-5H2,1H3
InChIKeyBAZOXGYBKPNSQQ-UHFFFAOYSA-N
MW324.17 g/mol
LogP2.94
Rot. Bonds2

About 2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile

2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile (PubChem CID 170426503) has the molecular formula C14H11Cl2N3O2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile.

Molecular Properties

Compound Name2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile
PubChem CID170426503
Molecular FormulaC14H11Cl2N3O2
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile
SMILESCN1CCn2c(cc3c(OCC#N)cc(Cl)c(Cl)c32)C1=O
InChIInChI=1S/C14H11Cl2N3O2/c1-18-3-4-19-10(14(18)20)6-8-11(21-5-2-17)7-9(15)12(16)13(8)19/h6-7H,3-5H2,1H3
InChIKeyBAZOXGYBKPNSQQ-UHFFFAOYSA-N
XLogP2.94
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile?
The IUPAC name of 2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile (CID 170426503) is 2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile.
What is the SMILES notation for 2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile?
The canonical SMILES for 2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile is CN1CCn2c(cc3c(OCC#N)cc(Cl)c(Cl)c32)C1=O.
What is the InChIKey of 2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile?
The InChIKey is BAZOXGYBKPNSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2N3O2/c1-18-3-4-19-10(14(18)20)6-8-11(21-5-2-17)7-9(15)12(16)13(8)19/h6-7H,3-5H2,1H3.
What are the key properties of 2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile?
2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile has a molecular weight of 324.17 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dichloro-2-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-9-yl)oxy]acetonitrile is sourced from PubChem (CID 170426503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).