3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile

C12H13N3O2 — CID 116990454

IUPAC3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile
SMILESCC(C)C(C#N)C1Oc2cccnc2NC1=O
InChIInChI=1S/C12H13N3O2/c1-7(2)8(6-13)10-12(16)15-11-9(17-10)4-3-5-14-11/h3-5,7-8,10H,1-2H3,(H,14,15,16)
InChIKeyZHDJWWCCMYNVNC-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.58
Rot. Bonds2

About 3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile

3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile (PubChem CID 116990454) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile
PubChem CID116990454
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile
SMILESCC(C)C(C#N)C1Oc2cccnc2NC1=O
InChIInChI=1S/C12H13N3O2/c1-7(2)8(6-13)10-12(16)15-11-9(17-10)4-3-5-14-11/h3-5,7-8,10H,1-2H3,(H,14,15,16)
InChIKeyZHDJWWCCMYNVNC-UHFFFAOYSA-N
XLogP1.58
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)propanenitrile
CID 116990406
2-acetyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990407
2-iodo-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 91884397
2-ethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 13087443
3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylic acid
CID 22036235
2-(2-aminoethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990341
2-(2-chloroethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 3644169
3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)oxetane-3-carboxylic acid
CID 116990440
2-(3-amino-3-methylbutyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990354
6-bromo-2-(1-hydroxy-3-methylbutan-2-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990825
2-morpholin-2-yl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990411
2-[(1-methylpiperazin-2-yl)methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 116990418

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile?
The IUPAC name of 3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile (CID 116990454) is 3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile?
The canonical SMILES for 3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile is CC(C)C(C#N)C1Oc2cccnc2NC1=O.
What is the InChIKey of 3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile?
The InChIKey is ZHDJWWCCMYNVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-7(2)8(6-13)10-12(16)15-11-9(17-10)4-3-5-14-11/h3-5,7-8,10H,1-2H3,(H,14,15,16).
What are the key properties of 3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile?
3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile has a molecular weight of 231.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-2-yl)butanenitrile is sourced from PubChem (CID 116990454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).