2-formyl-4,5-dihydroxypent-2-enenitrile

C6H7NO3 — CID 87878165

IUPAC2-formyl-4,5-dihydroxypent-2-enenitrile
SMILESN#CC(C=O)=CC(O)CO
InChIInChI=1S/C6H7NO3/c7-2-5(3-8)1-6(10)4-9/h1,3,6,9-10H,4H2
InChIKeyKESMBTLXNXXVRY-UHFFFAOYSA-N
MW141.13 g/mol
LogP-1.01
Rot. Bonds3

About 2-formyl-4,5-dihydroxypent-2-enenitrile

2-formyl-4,5-dihydroxypent-2-enenitrile (PubChem CID 87878165) has the molecular formula C6H7NO3 and a molecular weight of 141.13 g/mol. Its IUPAC name is 2-formyl-4,5-dihydroxypent-2-enenitrile.

Molecular Properties

Compound Name2-formyl-4,5-dihydroxypent-2-enenitrile
PubChem CID87878165
Molecular FormulaC6H7NO3
Molecular Weight141.13 g/mol
Exact Mass141.04
IUPAC Name2-formyl-4,5-dihydroxypent-2-enenitrile
SMILESN#CC(C=O)=CC(O)CO
InChIInChI=1S/C6H7NO3/c7-2-5(3-8)1-6(10)4-9/h1,3,6,9-10H,4H2
InChIKeyKESMBTLXNXXVRY-UHFFFAOYSA-N
XLogP-1.01
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.13
LogP ≤ 5-1.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-4,5-dihydroxypent-2-enenitrile?
The IUPAC name of 2-formyl-4,5-dihydroxypent-2-enenitrile (CID 87878165) is 2-formyl-4,5-dihydroxypent-2-enenitrile.
What is the SMILES notation for 2-formyl-4,5-dihydroxypent-2-enenitrile?
The canonical SMILES for 2-formyl-4,5-dihydroxypent-2-enenitrile is N#CC(C=O)=CC(O)CO.
What is the InChIKey of 2-formyl-4,5-dihydroxypent-2-enenitrile?
The InChIKey is KESMBTLXNXXVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO3/c7-2-5(3-8)1-6(10)4-9/h1,3,6,9-10H,4H2.
What are the key properties of 2-formyl-4,5-dihydroxypent-2-enenitrile?
2-formyl-4,5-dihydroxypent-2-enenitrile has a molecular weight of 141.13 g/mol, XLogP of -1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-4,5-dihydroxypent-2-enenitrile is sourced from PubChem (CID 87878165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).