2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile

C12H11NO4 — CID 171870961

IUPAC2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc2c(c1)C(=O)CCO2
InChIInChI=1S/C12H11NO4/c13-6-10(15)12(16)7-1-2-11-8(5-7)9(14)3-4-17-11/h1-2,5,10,12,15-16H,3-4H2
InChIKeyBAPNAFOFLKLVGC-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.57
Rot. Bonds2

About 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile

2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile (PubChem CID 171870961) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile
PubChem CID171870961
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile
SMILESN#CC(O)C(O)c1ccc2c(c1)C(=O)CCO2
InChIInChI=1S/C12H11NO4/c13-6-10(15)12(16)7-1-2-11-8(5-7)9(14)3-4-17-11/h1-2,5,10,12,15-16H,3-4H2
InChIKeyBAPNAFOFLKLVGC-UHFFFAOYSA-N
XLogP0.57
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chloro-1,2-dihydroxybutyl)-2,3-dihydrochromen-4-one
CID 171894531
2,3-dihydroxy-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)propanenitrile
CID 171870968
2,3-dihydroxy-3-(1-oxo-3H-2-benzofuran-5-yl)propanenitrile
CID 171870422
3-(2,3-dihydro-1-benzofuran-5-yl)-3-hydroxy-2-methylpropanenitrile
CID 79131894
6-iodo-2,3-dihydrochromen-4-one
CID 3580262
6-hydroxysulfanyl-2,3-dihydrochromen-4-one
CID 57099381
methyl 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-7-yl)propanoate
CID 171864790
6-(1-hydroxy-2-methylprop-2-enoxy)-2,3-dihydrochromen-4-one
CID 163987759
(4-oxo-2,3-dihydrochromen-6-yl) thiohypochlorite
CID 57156379
6,7-dihydroxy-2,3-dihydrochromen-4-one
CID 23244452
2,3-dihydroxy-3-(3-piperidin-1-ylphenyl)propanenitrile
CID 171871056
2-[2,3-dihydro-1-benzofuran-5-yl(methylamino)methyl]-3-methylbutanenitrile
CID 116960717

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile (CID 171870961) is 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile is N#CC(O)C(O)c1ccc2c(c1)C(=O)CCO2.
What is the InChIKey of 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile?
The InChIKey is BAPNAFOFLKLVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c13-6-10(15)12(16)7-1-2-11-8(5-7)9(14)3-4-17-11/h1-2,5,10,12,15-16H,3-4H2.
What are the key properties of 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile?
2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile has a molecular weight of 233.22 g/mol, XLogP of 0.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(4-oxo-2,3-dihydrochromen-6-yl)propanenitrile is sourced from PubChem (CID 171870961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).