2-acetyl-3-formyl-5-hydroxybenzonitrile

C10H7NO3 — CID 171031228

IUPAC2-acetyl-3-formyl-5-hydroxybenzonitrile
SMILESCC(=O)c1c(C#N)cc(O)cc1C=O
InChIInChI=1S/C10H7NO3/c1-6(13)10-7(4-11)2-9(14)3-8(10)5-12/h2-3,5,14H,1H3
InChIKeyCGDNFIBDFVQJHO-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.28
Rot. Bonds2

About 2-acetyl-3-formyl-5-hydroxybenzonitrile

2-acetyl-3-formyl-5-hydroxybenzonitrile (PubChem CID 171031228) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is 2-acetyl-3-formyl-5-hydroxybenzonitrile.

Molecular Properties

Compound Name2-acetyl-3-formyl-5-hydroxybenzonitrile
PubChem CID171031228
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name2-acetyl-3-formyl-5-hydroxybenzonitrile
SMILESCC(=O)c1c(C#N)cc(O)cc1C=O
InChIInChI=1S/C10H7NO3/c1-6(13)10-7(4-11)2-9(14)3-8(10)5-12/h2-3,5,14H,1H3
InChIKeyCGDNFIBDFVQJHO-UHFFFAOYSA-N
XLogP1.28
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.28
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

2-acetyl-5-ethyl-3-formylbenzonitrile
CID 171031089
4-bromo-2-cyano-6-formylbenzoic acid
CID 118811654
3-acetyl-4-formyl-2-methoxybenzonitrile
CID 171012637
4-acetyl-3-formyl-5-methoxybenzonitrile
CID 171012843
2-acetyl-4-formyl-5-methylbenzonitrile
CID 171016667
5-acetyl-4-formyl-2-methylbenzonitrile
CID 171016816
4-acetyl-3-(difluoromethyl)-5-formylbenzonitrile
CID 171030947
4-acetyl-5-ethyl-2-formylbenzonitrile
CID 171031097
2-acetyl-3-hydroxy-5-methoxybenzaldehyde
CID 176717400
2-acetyl-3-ethoxy-5-formylbenzonitrile
CID 171031025
methyl 6-cyano-3-formyl-2-hydroxybenzoate
CID 131610965
2-acetyl-5-(difluoromethyl)-3-hydroxybenzaldehyde
CID 171032570

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-formyl-5-hydroxybenzonitrile?
The IUPAC name of 2-acetyl-3-formyl-5-hydroxybenzonitrile (CID 171031228) is 2-acetyl-3-formyl-5-hydroxybenzonitrile.
What is the SMILES notation for 2-acetyl-3-formyl-5-hydroxybenzonitrile?
The canonical SMILES for 2-acetyl-3-formyl-5-hydroxybenzonitrile is CC(=O)c1c(C#N)cc(O)cc1C=O.
What is the InChIKey of 2-acetyl-3-formyl-5-hydroxybenzonitrile?
The InChIKey is CGDNFIBDFVQJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c1-6(13)10-7(4-11)2-9(14)3-8(10)5-12/h2-3,5,14H,1H3.
What are the key properties of 2-acetyl-3-formyl-5-hydroxybenzonitrile?
2-acetyl-3-formyl-5-hydroxybenzonitrile has a molecular weight of 189.17 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-formyl-5-hydroxybenzonitrile is sourced from PubChem (CID 171031228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).