3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile

C16H13N3O2 — CID 126474961

IUPAC3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile
SMILESCC1Oc2cccnc2N(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C16H13N3O2/c1-11-16(20)19(15-14(21-11)6-3-7-18-15)10-13-5-2-4-12(8-13)9-17/h2-8,11H,10H2,1H3
InChIKeyLJZUJNUOYRZRLQ-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.27
Rot. Bonds2

About 3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile

3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile (PubChem CID 126474961) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile
PubChem CID126474961
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile
SMILESCC1Oc2cccnc2N(Cc2cccc(C#N)c2)C1=O
InChIInChI=1S/C16H13N3O2/c1-11-16(20)19(15-14(21-11)6-3-7-18-15)10-13-5-2-4-12(8-13)9-17/h2-8,11H,10H2,1H3
InChIKeyLJZUJNUOYRZRLQ-UHFFFAOYSA-N
XLogP2.27
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-4-(2-phenylethyl)pyrido[3,2-b][1,4]oxazin-3-one;hydrochloride
CID 24844934
4-[(2-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]pyridine-2-carbonitrile
CID 63885393
3-[[3-[[[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]amino]-hydroxymethyl]-4-fluoropyrazol-1-yl]methyl]benzonitrile
CID 155175332
1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)-1,2,4-triazole-3-carboxamide
CID 130299353
4-[3-(diethylamino)-2-hydroxypropyl]-2-methylpyrido[3,2-b][1,4]oxazin-3-one
CID 3070290
5-cyano-1-[(3-cyanophenyl)methyl]-N-(5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl)pyrazole-3-carboxamide
CID 130299330
3-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]benzonitrile
CID 98155460
3-[(2,4,5-trioxo-3-propylimidazolidin-1-yl)methyl]benzonitrile
CID 8626667
(2Z)-2-[(3-cyanophenyl)methyl-methylhydrazinylidene]-2-(methylideneamino)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]acetamide
CID 134417456
N-(3-cyanophenyl)-4-ethyl-2-methyl-3-oxopyrido[3,2-b][1,4]oxazine-2-carboxamide
CID 53173807
3-[[3-[(3-cyanophenyl)methyl]-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 141236514
3-[(3-methyl-2-oxoimidazolidin-1-yl)methyl]benzonitrile
CID 62490477

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile?
The IUPAC name of 3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile (CID 126474961) is 3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile?
The canonical SMILES for 3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile is CC1Oc2cccnc2N(Cc2cccc(C#N)c2)C1=O.
What is the InChIKey of 3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile?
The InChIKey is LJZUJNUOYRZRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-11-16(20)19(15-14(21-11)6-3-7-18-15)10-13-5-2-4-12(8-13)9-17/h2-8,11H,10H2,1H3.
What are the key properties of 3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile?
3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile has a molecular weight of 279.30 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl)methyl]benzonitrile is sourced from PubChem (CID 126474961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).