2-formyl-3,4-dihydroxybenzonitrile

C8H5NO3 — CID 175123640

IUPAC2-formyl-3,4-dihydroxybenzonitrile
SMILESN#Cc1ccc(O)c(O)c1C=O
InChIInChI=1S/C8H5NO3/c9-3-5-1-2-7(11)8(12)6(5)4-10/h1-2,4,11-12H
InChIKeyHRSXTLDEVLCQKK-UHFFFAOYSA-N
MW163.13 g/mol
LogP0.78
Rot. Bonds1

About 2-formyl-3,4-dihydroxybenzonitrile

2-formyl-3,4-dihydroxybenzonitrile (PubChem CID 175123640) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 2-formyl-3,4-dihydroxybenzonitrile.

Molecular Properties

Compound Name2-formyl-3,4-dihydroxybenzonitrile
PubChem CID175123640
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name2-formyl-3,4-dihydroxybenzonitrile
SMILESN#Cc1ccc(O)c(O)c1C=O
InChIInChI=1S/C8H5NO3/c9-3-5-1-2-7(11)8(12)6(5)4-10/h1-2,4,11-12H
InChIKeyHRSXTLDEVLCQKK-UHFFFAOYSA-N
XLogP0.78
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

6-bromo-2,3-dihydroxybenzaldehyde
CID 818049
6-amino-2,3-dihydroxybenzaldehyde
CID 54525793
2-formyl-3,4-dimethylbenzonitrile
CID 89039539
3-bromo-2-formylbenzonitrile
CID 119020859
ethyl 4-cyano-2-formyl-3-hydroxybenzoate
CID 134644612
methyl 2-chloro-4-cyano-3-formylbenzoate
CID 131450638
3-cyano-2-formyl-6-methoxybenzamide
CID 171013227
6-cyano-2-formyl-3-iodobenzamide
CID 171012768
2,3-diamino-4-hydroxybenzonitrile
CID 171010799
2-(4-cyano-2-formyl-3-methylphenyl)acetic acid
CID 118816571
3,4-diformyl-2-methoxybenzonitrile
CID 171028234
(3-cyano-4-hydroxyphenyl) formate
CID 174924590

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3,4-dihydroxybenzonitrile?
The IUPAC name of 2-formyl-3,4-dihydroxybenzonitrile (CID 175123640) is 2-formyl-3,4-dihydroxybenzonitrile.
What is the SMILES notation for 2-formyl-3,4-dihydroxybenzonitrile?
The canonical SMILES for 2-formyl-3,4-dihydroxybenzonitrile is N#Cc1ccc(O)c(O)c1C=O.
What is the InChIKey of 2-formyl-3,4-dihydroxybenzonitrile?
The InChIKey is HRSXTLDEVLCQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c9-3-5-1-2-7(11)8(12)6(5)4-10/h1-2,4,11-12H.
What are the key properties of 2-formyl-3,4-dihydroxybenzonitrile?
2-formyl-3,4-dihydroxybenzonitrile has a molecular weight of 163.13 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3,4-dihydroxybenzonitrile is sourced from PubChem (CID 175123640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).