2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile

C20H16N4O — CID 21183749

IUPAC2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile
SMILESCc1ccc2c(c1)c1c(CC#N)nn(-c3ccccc3)c(=O)c1n2C
InChIInChI=1S/C20H16N4O/c1-13-8-9-17-15(12-13)18-16(10-11-21)22-24(14-6-4-3-5-7-14)20(25)19(18)23(17)2/h3-9,12H,10H2,1-2H3
InChIKeyZNXISFSKCMPYIL-UHFFFAOYSA-N
MW328.38 g/mol
LogP3.25
Rot. Bonds2

About 2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile

2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile (PubChem CID 21183749) has the molecular formula C20H16N4O and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile
PubChem CID21183749
Molecular FormulaC20H16N4O
Molecular Weight328.38 g/mol
Exact Mass328.13
IUPAC Name2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile
SMILESCc1ccc2c(c1)c1c(CC#N)nn(-c3ccccc3)c(=O)c1n2C
InChIInChI=1S/C20H16N4O/c1-13-8-9-17-15(12-13)18-16(10-11-21)22-24(14-6-4-3-5-7-14)20(25)19(18)23(17)2/h3-9,12H,10H2,1-2H3
InChIKeyZNXISFSKCMPYIL-UHFFFAOYSA-N
XLogP3.25
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile?
The IUPAC name of 2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile (CID 21183749) is 2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile.
What is the SMILES notation for 2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile?
The canonical SMILES for 2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile is Cc1ccc2c(c1)c1c(CC#N)nn(-c3ccccc3)c(=O)c1n2C.
What is the InChIKey of 2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile?
The InChIKey is ZNXISFSKCMPYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O/c1-13-8-9-17-15(12-13)18-16(10-11-21)22-24(14-6-4-3-5-7-14)20(25)19(18)23(17)2/h3-9,12H,10H2,1-2H3.
What are the key properties of 2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile?
2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile has a molecular weight of 328.38 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,8-dimethyl-4-oxo-3-phenylpyridazino[4,5-b]indol-1-yl)acetonitrile is sourced from PubChem (CID 21183749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).