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

C11H11NO4 — CID 171870516

IUPAC3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1ccc(C(O)C(O)C#N)c(C=O)c1
InChIInChI=1S/C11H11NO4/c1-16-8-2-3-9(7(4-8)6-13)11(15)10(14)5-12/h2-4,6,10-11,14-15H,1H3
InChIKeyMALGZFZMDGHXRA-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.43
Rot. Bonds4

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

3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile (PubChem CID 171870516) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
PubChem CID171870516
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
SMILESCOc1ccc(C(O)C(O)C#N)c(C=O)c1
InChIInChI=1S/C11H11NO4/c1-16-8-2-3-9(7(4-8)6-13)11(15)10(14)5-12/h2-4,6,10-11,14-15H,1H3
InChIKeyMALGZFZMDGHXRA-UHFFFAOYSA-N
XLogP0.43
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-fluoro-4-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870108
3-(2-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870828
3-(4-formyl-2,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871121
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde
CID 171858227
3-(3-formyl-4-hydroxy-5-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870839
2-(2-formyl-4-methoxyphenyl)acetonitrile
CID 55265214
2-(4-methoxy-2-methylphenyl)-3-oxopropanenitrile
CID 121221921
3-(3,5-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870525
4-amino-4-(2-formyl-4-methoxyphenyl)butanoic acid
CID 117346444
3-(2,6-dimethoxy-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171870701
3-(4-chloro-2-methoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171870123
3-(2-bromo-3-formylphenyl)-2,3-dihydroxypropanenitrile
CID 171871457

Frequently Asked Questions

What is the IUPAC name of 3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile (CID 171870516) is 3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile is COc1ccc(C(O)C(O)C#N)c(C=O)c1.
What is the InChIKey of 3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile?
The InChIKey is MALGZFZMDGHXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-8-2-3-9(7(4-8)6-13)11(15)10(14)5-12/h2-4,6,10-11,14-15H,1H3.
What are the key properties of 3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile?
3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile has a molecular weight of 221.21 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-formyl-4-methoxyphenyl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171870516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).