3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile

C11H8N2O5 — CID 171871070

IUPAC3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C11H8N2O5/c12-4-8(14)9(15)5-1-2-7-6(3-5)10(16)18-11(17)13-7/h1-3,8-9,14-15H,(H,13,17)
InChIKeyFBRQNJWKIRNKEM-UHFFFAOYSA-N
MW248.19 g/mol
LogP-0.60
Rot. Bonds2

About 3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile

3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile (PubChem CID 171871070) has the molecular formula C11H8N2O5 and a molecular weight of 248.19 g/mol. Its IUPAC name is 3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile
PubChem CID171871070
Molecular FormulaC11H8N2O5
Molecular Weight248.19 g/mol
Exact Mass248.04
IUPAC Name3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1ccc2[nH]c(=O)oc(=O)c2c1
InChIInChI=1S/C11H8N2O5/c12-4-8(14)9(15)5-1-2-7-6(3-5)10(16)18-11(17)13-7/h1-3,8-9,14-15H,(H,13,17)
InChIKeyFBRQNJWKIRNKEM-UHFFFAOYSA-N
XLogP-0.60
TPSA127.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydroxy-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanenitrile
CID 171870459
3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanamide
CID 171869003
methyl 4-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-3,4-dihydroxybutanoate
CID 171896430
2,3-dihydroxy-3-(8-oxo-5,6,7,9-tetrahydrocarbazol-3-yl)propanenitrile
CID 171871257
6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione
CID 63109421
2,3-dihydroxy-3-(6,7,8,9-tetrahydro-5H-carbazol-3-yl)propanenitrile
CID 171871224
5-(2-cyano-1,2-dihydroxyethyl)-1H-indole-2-carboxylic acid
CID 171871058
6-(dimethylamino)-1H-3,1-benzoxazine-2,4-dione
CID 12715795
2,3-dihydroxy-3-(6-oxo-1H-pyridin-3-yl)propanenitrile
CID 171871292
6-methylsulfinyl-1H-3,1-benzoxazine-2,4-dione
CID 170859876
3-methyl-2-[methylamino-(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]butanenitrile
CID 116960715
1H-3,1-benzoxazine-2,4-dione;hydrochloride
CID 142025242

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile (CID 171871070) is 3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1ccc2[nH]c(=O)oc(=O)c2c1.
What is the InChIKey of 3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile?
The InChIKey is FBRQNJWKIRNKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O5/c12-4-8(14)9(15)5-1-2-7-6(3-5)10(16)18-11(17)13-7/h1-3,8-9,14-15H,(H,13,17).
What are the key properties of 3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile?
3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile has a molecular weight of 248.19 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-1H-3,1-benzoxazin-6-yl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).