2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile

C13H12N2O3 — CID 116923719

IUPAC2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H12N2O3/c1-2-8(6-14)13(17)9-3-4-11-10(5-9)15-12(16)7-18-11/h3-5,8H,2,7H2,1H3,(H,15,16)
InChIKeySFUXFKNQZKGSPC-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.75
Rot. Bonds3

About 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile

2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile (PubChem CID 116923719) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
PubChem CID116923719
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H12N2O3/c1-2-8(6-14)13(17)9-3-4-11-10(5-9)15-12(16)7-18-11/h3-5,8H,2,7H2,1H3,(H,15,16)
InChIKeySFUXFKNQZKGSPC-UHFFFAOYSA-N
XLogP1.75
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
CID 116826781
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
1-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)cyclopropane-1-carbonitrile
CID 116920862
2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-[(2S)-2-(dimethylamino)-3-phenylpropanoyl]-4H-1,4-benzoxazin-3-one
CID 2398221

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile?
The IUPAC name of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile (CID 116923719) is 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile.
What is the SMILES notation for 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile?
The canonical SMILES for 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile is CCC(C#N)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile?
The InChIKey is SFUXFKNQZKGSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-2-8(6-14)13(17)9-3-4-11-10(5-9)15-12(16)7-18-11/h3-5,8H,2,7H2,1H3,(H,15,16).
What are the key properties of 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile?
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile has a molecular weight of 244.25 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile is sourced from PubChem (CID 116923719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).