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

C11H11NO5 — CID 171870839

IUPAC3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(C(O)C(O)C#N)cc(C=O)c1O
InChIInChI=1S/C11H11NO5/c1-17-9-3-6(10(15)8(14)4-12)2-7(5-13)11(9)16/h2-3,5,8,10,14-16H,1H3
InChIKeyIOQYFBMRFZSNOH-UHFFFAOYSA-N
MW237.21 g/mol
LogP0.13
Rot. Bonds4

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

3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171870839) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is 3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171870839
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Name3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1cc(C(O)C(O)C#N)cc(C=O)c1O
InChIInChI=1S/C11H11NO5/c1-17-9-3-6(10(15)8(14)4-12)2-7(5-13)11(9)16/h2-3,5,8,10,14-16H,1H3
InChIKeyIOQYFBMRFZSNOH-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

2,3-dihydroxy-3-(4-hydroxy-3-iodo-5-methoxyphenyl)propanenitrile
CID 171871551
5-(3-amino-1,2-dihydroxypropyl)-2-hydroxy-3-methoxybenzaldehyde
CID 170828630
3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871121
3-(3-formyl-4-hydroxy-5-nitrophenyl)-2,3-dihydroxypropanenitrile
CID 171871148
3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870828
3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871119
2,3-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)propanenitrile
CID 171870100
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
(E)-3-[5-(2-cyano-1,2-dihydroxyethyl)-2-methoxyphenyl]prop-2-enoic acid
CID 171871181
3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870516
5-amino-2-hydroxy-3-methoxybenzaldehyde
CID 155701195
5-[2-(3-formyl-4-hydroxy-5-methoxyphenyl)ethyl]-2-hydroxy-3-methoxybenzaldehyde
CID 87078799

Frequently Asked Questions

What is the IUPAC name of 3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile (CID 171870839) is 3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile is COc1cc(C(O)C(O)C#N)cc(C=O)c1O.
What is the InChIKey of 3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is IOQYFBMRFZSNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-17-9-3-6(10(15)8(14)4-12)2-7(5-13)11(9)16/h2-3,5,8,10,14-16H,1H3.
What are the key properties of 3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile?
3-(3-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-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).