2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile

C21H17N3O2 — CID 660660

IUPAC2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile
SMILESCC1(C)CC(=O)C2=C(C1)Oc1nc3ccccc3cc1C2C(C#N)C#N
InChIInChI=1S/C21H17N3O2/c1-21(2)8-16(25)19-17(9-21)26-20-14(18(19)13(10-22)11-23)7-12-5-3-4-6-15(12)24-20/h3-7,13,18H,8-9H2,1-2H3
InChIKeyQSIBZGFYPPYQFF-UHFFFAOYSA-N
MW343.39 g/mol
LogP4.02
Rot. Bonds1

About 2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile

2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile (PubChem CID 660660) has the molecular formula C21H17N3O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile.

Molecular Properties

Compound Name2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile
PubChem CID660660
Molecular FormulaC21H17N3O2
Molecular Weight343.39 g/mol
Exact Mass343.13
IUPAC Name2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile
SMILESCC1(C)CC(=O)C2=C(C1)Oc1nc3ccccc3cc1C2C(C#N)C#N
InChIInChI=1S/C21H17N3O2/c1-21(2)8-16(25)19-17(9-21)26-20-14(18(19)13(10-22)11-23)7-12-5-3-4-6-15(12)24-20/h3-7,13,18H,8-9H2,1-2H3
InChIKeyQSIBZGFYPPYQFF-UHFFFAOYSA-N
XLogP4.02
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile?
The IUPAC name of 2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile (CID 660660) is 2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile.
What is the SMILES notation for 2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile?
The canonical SMILES for 2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile is CC1(C)CC(=O)C2=C(C1)Oc1nc3ccccc3cc1C2C(C#N)C#N.
What is the InChIKey of 2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile?
The InChIKey is QSIBZGFYPPYQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O2/c1-21(2)8-16(25)19-17(9-21)26-20-14(18(19)13(10-22)11-23)7-12-5-3-4-6-15(12)24-20/h3-7,13,18H,8-9H2,1-2H3.
What are the key properties of 2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile?
2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile has a molecular weight of 343.39 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-1-oxo-4,12-dihydro-2H-chromeno[2,3-b]quinolin-12-yl)propanedinitrile is sourced from PubChem (CID 660660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).