3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile

C12H13NO5 — CID 171871119

IUPAC3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(C=O)cc(OC)c1C(O)C(O)C#N
InChIInChI=1S/C12H13NO5/c1-17-9-3-7(6-14)4-10(18-2)11(9)12(16)8(15)5-13/h3-4,6,8,12,15-16H,1-2H3
InChIKeySIKQBVAAKKLYBD-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.43
Rot. Bonds5

About 3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile

3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171871119) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171871119
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(C=O)cc(OC)c1C(O)C(O)C#N
InChIInChI=1S/C12H13NO5/c1-17-9-3-7(6-14)4-10(18-2)11(9)12(16)8(15)5-13/h3-4,6,8,12,15-16H,1-2H3
InChIKeySIKQBVAAKKLYBD-UHFFFAOYSA-N
XLogP0.43
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid
CID 171014104
3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanamide
CID 171869052
3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871121
5-formyl-2-hydroxy-3-methoxybenzonitrile
CID 18359065
3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870839
3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870828
3-(4-formyl-2,6-dimethoxyphenyl)prop-2-enenitrile
CID 169484202
3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870516
3-(3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171869851
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
4-iodo-3,5-dimethoxybenzaldehyde
CID 11300800
3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 169483942

Frequently Asked Questions

What is the IUPAC name of 3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile (CID 171871119) is 3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile is COc1cc(C=O)cc(OC)c1C(O)C(O)C#N.
What is the InChIKey of 3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is SIKQBVAAKKLYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-9-3-7(6-14)4-10(18-2)11(9)12(16)8(15)5-13/h3-4,6,8,12,15-16H,1-2H3.
What are the key properties of 3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 251.24 g/mol, XLogP of 0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).