5-formyl-2-hydroxy-3-methoxybenzonitrile

C9H7NO3 — CID 18359065

IUPAC5-formyl-2-hydroxy-3-methoxybenzonitrile
SMILESCOc1cc(C=O)cc(C#N)c1O
InChIInChI=1S/C9H7NO3/c1-13-8-3-6(5-11)2-7(4-10)9(8)12/h2-3,5,12H,1H3
InChIKeyWOJXDVHCOHEPGD-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.08
Rot. Bonds2

About 5-formyl-2-hydroxy-3-methoxybenzonitrile

5-formyl-2-hydroxy-3-methoxybenzonitrile (PubChem CID 18359065) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 5-formyl-2-hydroxy-3-methoxybenzonitrile.

Molecular Properties

Compound Name5-formyl-2-hydroxy-3-methoxybenzonitrile
PubChem CID18359065
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name5-formyl-2-hydroxy-3-methoxybenzonitrile
SMILESCOc1cc(C=O)cc(C#N)c1O
InChIInChI=1S/C9H7NO3/c1-13-8-3-6(5-11)2-7(4-10)9(8)12/h2-3,5,12H,1H3
InChIKeyWOJXDVHCOHEPGD-UHFFFAOYSA-N
XLogP1.08
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-3-methoxy-5-(2-trimethylsilylethynyl)benzaldehyde
CID 166491922
2-(2-cyano-4-formyl-6-methoxyphenyl)-2-hydroxyacetic acid
CID 171014104
3-(5-formyl-2-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 169483942
4-(4-formyl-2-methoxyphenoxy)benzene-1,2-dicarbonitrile
CID 16762075
5-tert-butyl-2-hydroxy-3-methoxybenzonitrile
CID 117293587
3-ethoxy-4-hydroxy-5-methoxybenzaldehyde
CID 58629750
2-(5-formyl-2-hydroxy-3-methoxyphenyl)guanidine
CID 118871773
3-(4-formyl-2,6-dimethoxyphenyl)-2,3-dihydroxypropanenitrile
CID 171871119
5-(aminomethyl)-2-hydroxy-3-methoxybenzonitrile
CID 117277708
sodium 5-formyl-2-hydroxy-3-methoxybenzoate
CID 23721913
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
5-(2-aminoacetyl)-2-hydroxy-3-methoxybenzonitrile
CID 117294522

Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-hydroxy-3-methoxybenzonitrile?
The IUPAC name of 5-formyl-2-hydroxy-3-methoxybenzonitrile (CID 18359065) is 5-formyl-2-hydroxy-3-methoxybenzonitrile.
What is the SMILES notation for 5-formyl-2-hydroxy-3-methoxybenzonitrile?
The canonical SMILES for 5-formyl-2-hydroxy-3-methoxybenzonitrile is COc1cc(C=O)cc(C#N)c1O.
What is the InChIKey of 5-formyl-2-hydroxy-3-methoxybenzonitrile?
The InChIKey is WOJXDVHCOHEPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-13-8-3-6(5-11)2-7(4-10)9(8)12/h2-3,5,12H,1H3.
What are the key properties of 5-formyl-2-hydroxy-3-methoxybenzonitrile?
5-formyl-2-hydroxy-3-methoxybenzonitrile has a molecular weight of 177.16 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-hydroxy-3-methoxybenzonitrile is sourced from PubChem (CID 18359065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).