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

C11H11NO5 — CID 171870828

IUPAC3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(C(O)C(O)C#N)c(C=O)cc1O
InChIInChI=1S/C11H11NO5/c1-17-10-3-7(11(16)9(15)4-12)6(5-13)2-8(10)14/h2-3,5,9,11,14-16H,1H3
InChIKeyZZPVWTVHHWUEKQ-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.13
Rot. Bonds4

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

3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171870828) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171870828
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(C(O)C(O)C#N)c(C=O)cc1O
InChIInChI=1S/C11H11NO5/c1-17-10-3-7(11(16)9(15)4-12)6(5-13)2-8(10)14/h2-3,5,9,11,14-16H,1H3
InChIKeyZZPVWTVHHWUEKQ-UHFFFAOYSA-N
XLogP0.13
TPSA110.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 50.13
H-Bond Donors ≤ 53
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-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871121
5-hydroxy-4-methoxy-2-(1,2,3-trihydroxypropyl)benzaldehyde
CID 170818437
3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870516
3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870839
5-hydroxy-2-(1-hydroxypropan-2-yl)-4-methoxybenzaldehyde
CID 117300229
3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871119
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
methyl 2-(2-formyl-5-hydroxy-4-methoxyphenyl)-2-hydroxyacetate
CID 117352583
2-amino-5-hydroxy-4-methoxybenzaldehyde
CID 123401327
5-hydroxy-4-methoxy-2-sulfanylbenzaldehyde
CID 90730057
4-(2-formyl-4-hydroxy-5-methoxyphenyl)but-3-enenitrile
CID 170800253
3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870123

Frequently Asked Questions

What is the IUPAC name of 3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile (CID 171870828) is 3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile is COc1cc(C(O)C(O)C#N)c(C=O)cc1O.
What is the InChIKey of 3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is ZZPVWTVHHWUEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-17-10-3-7(11(16)9(15)4-12)6(5-13)2-8(10)14/h2-3,5,9,11,14-16H,1H3.
What are the key properties of 3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile?
3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 237.21 g/mol, XLogP of 0.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).