3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile

C12H13NO5 — CID 171871121

IUPAC3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(C(O)C(O)C#N)c(OC)cc1C=O
InChIInChI=1S/C12H13NO5/c1-17-10-4-8(12(16)9(15)5-13)11(18-2)3-7(10)6-14/h3-4,6,9,12,15-16H,1-2H3
InChIKeyREFSGCBZXFVJQW-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.43
Rot. Bonds5

About 3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile

3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171871121) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171871121
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(C(O)C(O)C#N)c(OC)cc1C=O
InChIInChI=1S/C12H13NO5/c1-17-10-4-8(12(16)9(15)5-13)11(18-2)3-7(10)6-14/h3-4,6,9,12,15-16H,1-2H3
InChIKeyREFSGCBZXFVJQW-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

3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870828
3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870839
3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870516
4-(1,2-dihydroxy-4-sulfanylbutyl)-2,5-dimethoxybenzaldehyde
CID 171874983
3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871119
2,3-dihydroxy-3-(2-methoxy-4-nitrophenyl)propanenitrile
CID 171870948
3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870123
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
5-chloro-2-methoxy-4-propan-2-ylbenzaldehyde
CID 59598753
3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171871457
3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171871148
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007

Frequently Asked Questions

What is the IUPAC name of 3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile (CID 171871121) is 3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile is COc1cc(C(O)C(O)C#N)c(OC)cc1C=O.
What is the InChIKey of 3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is REFSGCBZXFVJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-10-4-8(12(16)9(15)5-13)11(18-2)3-7(10)6-14/h3-4,6,9,12,15-16H,1-2H3.
What are the key properties of 3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile?
3-(4-formyl-2,5-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-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).