2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile

C10H8N2O4S — CID 116853722

IUPAC2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H8N2O4S/c11-3-4-17(14,15)7-1-2-9-8(5-7)12-10(13)6-16-9/h1-2,5H,4,6H2,(H,12,13)
InChIKeyKBNRSGOOKXWSPX-UHFFFAOYSA-N
MW252.25 g/mol
LogP0.31
Rot. Bonds2

About 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile

2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile (PubChem CID 116853722) has the molecular formula C10H8N2O4S and a molecular weight of 252.25 g/mol. Its IUPAC name is 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile.

Molecular Properties

Compound Name2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile
PubChem CID116853722
Molecular FormulaC10H8N2O4S
Molecular Weight252.25 g/mol
Exact Mass252.02
IUPAC Name2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile
SMILESN#CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C10H8N2O4S/c11-3-4-17(14,15)7-1-2-9-8(5-7)12-10(13)6-16-9/h1-2,5H,4,6H2,(H,12,13)
InChIKeyKBNRSGOOKXWSPX-UHFFFAOYSA-N
XLogP0.31
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(2-methylpropylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 82355391
3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanoic acid
CID 25219619
6-[(4-methylphenyl)methylsulfonyl]-4H-1,4-benzoxazin-3-one
CID 158102171
N-ethyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 15943400
N-(3-aminopropyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 43605776
N-[2-(methylamino)ethyl]-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 62658542
6-(azepan-1-ylsulfonyl)-4H-1,4-benzoxazin-3-one
CID 22548236
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
3-amino-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116851248
N-butyl-N-methyl-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 22548269
N-(3,4-dichlorophenyl)-3-oxo-4H-1,4-benzoxazine-6-sulfonamide
CID 31699666
6-(4-ethylpiperazin-1-yl)sulfonyl-4H-1,4-benzoxazin-3-one
CID 22548280

Frequently Asked Questions

What is the IUPAC name of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile?
The IUPAC name of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile (CID 116853722) is 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile.
What is the SMILES notation for 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile?
The canonical SMILES for 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile is N#CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile?
The InChIKey is KBNRSGOOKXWSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4S/c11-3-4-17(14,15)7-1-2-9-8(5-7)12-10(13)6-16-9/h1-2,5H,4,6H2,(H,12,13).
What are the key properties of 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile?
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile has a molecular weight of 252.25 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]acetonitrile is sourced from PubChem (CID 116853722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).