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

C10H10N2O5 — CID 171870948

IUPAC2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
SMILESCOc1cc([N+](=O)[O-])ccc1C(O)C(O)C#N
InChIInChI=1S/C10H10N2O5/c1-17-9-4-6(12(15)16)2-3-7(9)10(14)8(13)5-11/h2-4,8,10,13-14H,1H3
InChIKeyJZBMUUKKJGSFDZ-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.52
Rot. Bonds4

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

2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile (PubChem CID 171870948) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
PubChem CID171870948
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
SMILESCOc1cc([N+](=O)[O-])ccc1C(O)C(O)C#N
InChIInChI=1S/C10H10N2O5/c1-17-9-4-6(12(15)16)2-3-7(9)10(14)8(13)5-11/h2-4,8,10,13-14H,1H3
InChIKeyJZBMUUKKJGSFDZ-UHFFFAOYSA-N
XLogP0.52
TPSA116.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.52
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(2-methoxy-4-nitrophenyl)propane-1,2,3-triol
CID 170818557
2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile
CID 171870872
(2R)-2-(2-methoxy-5-nitrophenoxy)propanenitrile
CID 8946929
4-hydroxy-4-(2-methoxy-5-nitrophenyl)butan-2-one
CID 4641694
2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanenitrile
CID 171870730
ethane;2-methoxy-4-nitrophenol
CID 91188946
2-(2-methoxy-4-nitrobenzoyl)butanenitrile
CID 104783458
2-methoxy-4-nitrobenzenethiol
CID 22148741
2-methoxy-4-nitrobenzoate
CID 6995516
2-cyano-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 62881537
N-(1-cyanopropyl)-2-methoxy-4-nitrobenzamide
CID 104783373
2-(4,5-dimethoxy-2-nitrophenyl)-2-hydroxyacetonitrile
CID 171371576

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile?
The IUPAC name of 2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile (CID 171870948) is 2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile.
What is the SMILES notation for 2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile?
The canonical SMILES for 2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile is COc1cc([N+](=O)[O-])ccc1C(O)C(O)C#N.
What is the InChIKey of 2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile?
The InChIKey is JZBMUUKKJGSFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-17-9-4-6(12(15)16)2-3-7(9)10(14)8(13)5-11/h2-4,8,10,13-14H,1H3.
What are the key properties of 2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile?
2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile has a molecular weight of 238.20 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile is sourced from PubChem (CID 171870948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).