4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile

C11H10N2O6 — CID 171901884

IUPAC4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cc([N+](=O)[O-])cc(C=O)c1O
InChIInChI=1S/C11H10N2O6/c12-2-1-9(15)11(17)8-4-7(13(18)19)3-6(5-14)10(8)16/h3-5,9,11,15-17H,1H2
InChIKeyWYEBSOMXGPPJHP-UHFFFAOYSA-N
MW266.21 g/mol
LogP0.42
Rot. Bonds5

About 4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile

4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171901884) has the molecular formula C11H10N2O6 and a molecular weight of 266.21 g/mol. Its IUPAC name is 4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
PubChem CID171901884
Molecular FormulaC11H10N2O6
Molecular Weight266.21 g/mol
Exact Mass266.05
IUPAC Name4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1cc([N+](=O)[O-])cc(C=O)c1O
InChIInChI=1S/C11H10N2O6/c12-2-1-9(15)11(17)8-4-7(13(18)19)3-6(5-14)10(8)16/h3-5,9,11,15-17H,1H2
InChIKeyWYEBSOMXGPPJHP-UHFFFAOYSA-N
XLogP0.42
TPSA144.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-formyl-4-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901883
4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901601
4-(3-formyl-2-hydroxyphenyl)-3,4-dihydroxybutanenitrile
CID 171900834
2-hydroxy-3-(hydroxymethyl)-5-nitrobenzaldehyde
CID 4539189
3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile
CID 171901672
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
CID 171858658
2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile
CID 171019978
4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901410
3-formyl-2-hydroxy-5-nitrobenzoic acid
CID 23423382
3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171871148
(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
CID 171260699
4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901686

Frequently Asked Questions

What is the IUPAC name of 4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile (CID 171901884) is 4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1cc([N+](=O)[O-])cc(C=O)c1O.
What is the InChIKey of 4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is WYEBSOMXGPPJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6/c12-2-1-9(15)11(17)8-4-7(13(18)19)3-6(5-14)10(8)16/h3-5,9,11,15-17H,1H2.
What are the key properties of 4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile?
4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 266.21 g/mol, XLogP of 0.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).