2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile

C9H8N2O5 — CID 171870730

IUPAC2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
SMILESN#CC(O)C(O)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O5/c10-4-8(13)9(14)6-2-1-5(12)3-7(6)11(15)16/h1-3,8-9,12-14H
InChIKeyMJGDPYYYMYKRKH-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.22
Rot. Bonds3

About 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile

2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile (PubChem CID 171870730) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
PubChem CID171870730
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
SMILESN#CC(O)C(O)c1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O5/c10-4-8(13)9(14)6-2-1-5(12)3-7(6)11(15)16/h1-3,8-9,12-14H
InChIKeyMJGDPYYYMYKRKH-UHFFFAOYSA-N
XLogP0.22
TPSA127.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile 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

4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945
ethane;4-(1-hydroxyethyl)-3-nitrophenol
CID 143117944
2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile
CID 171870872
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
1-(4-hydroxy-2-nitrophenyl)-3-(methylamino)propane-1,2-diol
CID 171858441
methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
CID 171864555
2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
CID 171870948
3-(2-amino-5-fluoro-3-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171870859
3-(4-amino-5-nitro-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171870734
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171871148

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile (CID 171870730) is 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile is N#CC(O)C(O)c1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile?
The InChIKey is MJGDPYYYMYKRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5/c10-4-8(13)9(14)6-2-1-5(12)3-7(6)11(15)16/h1-3,8-9,12-14H.
What are the key properties of 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile?
2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile has a molecular weight of 224.17 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile is sourced from PubChem (CID 171870730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).