1-hydroxy-2-nitrosopent-1-en-3-one

C5H7NO3 — CID 154478535

IUPAC1-hydroxy-2-nitrosopent-1-en-3-one
SMILESCCC(=O)C(=CO)N=O
InChIInChI=1S/C5H7NO3/c1-2-5(8)4(3-7)6-9/h3,7H,2H2,1H3
InChIKeyGYFDPJSKVWWBEF-UHFFFAOYSA-N
MW129.12 g/mol
LogP1.13
Rot. Bonds3

About 1-hydroxy-2-nitrosopent-1-en-3-one

1-hydroxy-2-nitrosopent-1-en-3-one (PubChem CID 154478535) has the molecular formula C5H7NO3 and a molecular weight of 129.12 g/mol. Its IUPAC name is 1-hydroxy-2-nitrosopent-1-en-3-one.

Molecular Properties

Compound Name1-hydroxy-2-nitrosopent-1-en-3-one
PubChem CID154478535
Molecular FormulaC5H7NO3
Molecular Weight129.12 g/mol
Exact Mass129.04
IUPAC Name1-hydroxy-2-nitrosopent-1-en-3-one
SMILESCCC(=O)C(=CO)N=O
InChIInChI=1S/C5H7NO3/c1-2-5(8)4(3-7)6-9/h3,7H,2H2,1H3
InChIKeyGYFDPJSKVWWBEF-UHFFFAOYSA-N
XLogP1.13
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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4-bromohex-4-en-3-one
CID 57358764
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CID 157461370
propanoate;uranium(4+)
CID 51035197
CID 57352970
CID 57352970
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propanoate;hydrate
CID 19032208
propanoate;rubidium(1+)
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copper(1+);propanoate
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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-nitrosopent-1-en-3-one?
The IUPAC name of 1-hydroxy-2-nitrosopent-1-en-3-one (CID 154478535) is 1-hydroxy-2-nitrosopent-1-en-3-one.
What is the SMILES notation for 1-hydroxy-2-nitrosopent-1-en-3-one?
The canonical SMILES for 1-hydroxy-2-nitrosopent-1-en-3-one is CCC(=O)C(=CO)N=O.
What is the InChIKey of 1-hydroxy-2-nitrosopent-1-en-3-one?
The InChIKey is GYFDPJSKVWWBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-2-5(8)4(3-7)6-9/h3,7H,2H2,1H3.
What are the key properties of 1-hydroxy-2-nitrosopent-1-en-3-one?
1-hydroxy-2-nitrosopent-1-en-3-one has a molecular weight of 129.12 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-nitrosopent-1-en-3-one is sourced from PubChem (CID 154478535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).