5-Formyl-2,3-dihydroxybenzonitrile

HCID 15292583CAS 28911-18-4

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1cc(C=O)cc(O)c1O
InChIKey: KANXHIGRABCNET-UHFFFAOYSA-N
Molecular formula: C8H5NO3
Average molar mass: 163.13 g/mol
Monoisotopic mass: 163.02694302

Names & identifiers

Preferred name: 5-Formyl-2,3-dihydroxybenzonitrile
IUPAC: 5-formyl-2,3-dihydroxybenzonitrile

Names & synonyms

5-formyl-2,3-dihydroxybenzonitrile28911-18-4CHEMBL1694655-Formyl-2,3-dihydroxy-benzonitrileSCHEMBL7951535DTXSID40571067KANXHIGRABCNET-UHFFFAOYSA-N3,4-Dihydroxy-5-cyanobenzaldehyde3-formyl-5,6-dihydroxy benzonitrileBDBM50017862

Database identifiers

CAS: 28911-18-4
PubChem CID: 15292583
DTXSID: DTXSID40571067
ChEMBL: CHEMBL169465
Nikkaji: J472.274D

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 81.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 220

Related reactions

24 records

New reaction record

HRID 2568As productuspto-grants-1998_03

HRID 184180As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 319830As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 428825As productuspto-grants-2001_11

HRID 727403As productuspto-grants-1998_01

HRID 963784As productuspto-grants-1998_06

HRID 977205As reactantuspto-grants-1997_03

HRID 977206As reactantuspto-grants-1997_03

Linked notes

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