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

C10H8N2O6 — CID 171871148

IUPAC3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O6/c11-3-8(14)10(16)5-1-6(4-13)9(15)7(2-5)12(17)18/h1-2,4,8,10,14-16H
InChIKeyJKOZCJIPNBEWME-UHFFFAOYSA-N
MW252.18 g/mol
LogP0.03
Rot. Bonds4

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

3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171871148) has the molecular formula C10H8N2O6 and a molecular weight of 252.18 g/mol. Its IUPAC name is 3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile
PubChem CID171871148
Molecular FormulaC10H8N2O6
Molecular Weight252.18 g/mol
Exact Mass252.04
IUPAC Name3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile
SMILESN#CC(O)C(O)c1cc(C=O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O6/c11-3-8(14)10(16)5-1-6(4-13)9(15)7(2-5)12(17)18/h1-2,4,8,10,14-16H
InChIKeyJKOZCJIPNBEWME-UHFFFAOYSA-N
XLogP0.03
TPSA144.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.18
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', '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
3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870839
3-(4-amino-3-fluoro-5-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870855
2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
CID 171870730
4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901884
2,3-dihydroxy-4-methyl-5-nitrobenzaldehyde
CID 175215295
5-benzyl-2-hydroxy-3-nitrobenzaldehyde
CID 871077
2-hydroxy-3-nitro-5-(trifluoromethoxy)benzaldehyde
CID 139023987
3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871121
5-(4-bromobut-1-ynyl)-2-hydroxy-3-nitrobenzaldehyde
CID 170466979
5-(3-chloro-1,2-dihydroxypropyl)-2-nitrobenzaldehyde
CID 171862741
3-(2-amino-5-fluoro-3-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870859

Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile (CID 171871148) is 3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile is N#CC(O)C(O)c1cc(C=O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is JKOZCJIPNBEWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O6/c11-3-8(14)10(16)5-1-6(4-13)9(15)7(2-5)12(17)18/h1-2,4,8,10,14-16H.
What are the key properties of 3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile?
3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 252.18 g/mol, XLogP of 0.03, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).