3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile

C12H8FN3O — CID 67395629

IUPAC3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile
SMILESCc1nc2ccc(F)cc2nc1C(=O)CC#N
InChIInChI=1S/C12H8FN3O/c1-7-12(11(17)4-5-14)16-10-6-8(13)2-3-9(10)15-7/h2-3,6H,4H2,1H3
InChIKeyRCKODTVXDPRXGD-UHFFFAOYSA-N
MW229.21 g/mol
LogP2.17
Rot. Bonds2

About 3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile

3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile (PubChem CID 67395629) has the molecular formula C12H8FN3O and a molecular weight of 229.21 g/mol. Its IUPAC name is 3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile
PubChem CID67395629
Molecular FormulaC12H8FN3O
Molecular Weight229.21 g/mol
Exact Mass229.07
IUPAC Name3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile
SMILESCc1nc2ccc(F)cc2nc1C(=O)CC#N
InChIInChI=1S/C12H8FN3O/c1-7-12(11(17)4-5-14)16-10-6-8(13)2-3-9(10)15-7/h2-3,6H,4H2,1H3
InChIKeyRCKODTVXDPRXGD-UHFFFAOYSA-N
XLogP2.17
TPSA66.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.21
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile (CID 67395629) is 3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile is Cc1nc2ccc(F)cc2nc1C(=O)CC#N.
What is the InChIKey of 3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile?
The InChIKey is RCKODTVXDPRXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O/c1-7-12(11(17)4-5-14)16-10-6-8(13)2-3-9(10)15-7/h2-3,6H,4H2,1H3.
What are the key properties of 3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile?
3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile has a molecular weight of 229.21 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-3-methylquinoxalin-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 67395629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).