4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde

C7H7NO3 — CID 141495406

IUPAC4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(N=O)C=CC(O)=CC1
InChIInChI=1S/C7H7NO3/c9-5-7(8-11)3-1-6(10)2-4-7/h1-3,5,10H,4H2
InChIKeyCFYZESMFVHWPHK-UHFFFAOYSA-N
MW153.14 g/mol
LogP1.09
Rot. Bonds2

About 4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde

4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 141495406) has the molecular formula C7H7NO3 and a molecular weight of 153.14 g/mol. Its IUPAC name is 4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde
PubChem CID141495406
Molecular FormulaC7H7NO3
Molecular Weight153.14 g/mol
Exact Mass153.04
IUPAC Name4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde
SMILESO=CC1(N=O)C=CC(O)=CC1
InChIInChI=1S/C7H7NO3/c9-5-7(8-11)3-1-6(10)2-4-7/h1-3,5,10H,4H2
InChIKeyCFYZESMFVHWPHK-UHFFFAOYSA-N
XLogP1.09
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.14
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde (CID 141495406) is 4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde is O=CC1(N=O)C=CC(O)=CC1.
What is the InChIKey of 4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is CFYZESMFVHWPHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3/c9-5-7(8-11)3-1-6(10)2-4-7/h1-3,5,10H,4H2.
What are the key properties of 4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde?
4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 153.14 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-nitrosocyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141495406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).