(Z)-3-hydroxy-4-isocyanopent-3-en-2-one

C6H7NO2 — CID 22977822

IUPAC(Z)-3-hydroxy-4-isocyanopent-3-en-2-one
SMILES[C-]#[N+]/C(C)=C(\O)C(C)=O
InChIInChI=1S/C6H7NO2/c1-4(7-3)6(9)5(2)8/h9H,1-2H3/b6-4-
InChIKeyXGIKLLKSYNRZED-XQRVVYSFSA-N
MW125.13 g/mol
LogP1.28
Rot. Bonds1

About (Z)-3-hydroxy-4-isocyanopent-3-en-2-one

(Z)-3-hydroxy-4-isocyanopent-3-en-2-one (PubChem CID 22977822) has the molecular formula C6H7NO2 and a molecular weight of 125.13 g/mol. Its IUPAC name is (Z)-3-hydroxy-4-isocyanopent-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-hydroxy-4-isocyanopent-3-en-2-one
PubChem CID22977822
Molecular FormulaC6H7NO2
Molecular Weight125.13 g/mol
Exact Mass125.05
IUPAC Name(Z)-3-hydroxy-4-isocyanopent-3-en-2-one
SMILES[C-]#[N+]/C(C)=C(\O)C(C)=O
InChIInChI=1S/C6H7NO2/c1-4(7-3)6(9)5(2)8/h9H,1-2H3/b6-4-
InChIKeyXGIKLLKSYNRZED-XQRVVYSFSA-N
XLogP1.28
TPSA41.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.13
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-4-isocyanopent-3-en-2-one?
The IUPAC name of (Z)-3-hydroxy-4-isocyanopent-3-en-2-one (CID 22977822) is (Z)-3-hydroxy-4-isocyanopent-3-en-2-one.
What is the SMILES notation for (Z)-3-hydroxy-4-isocyanopent-3-en-2-one?
The canonical SMILES for (Z)-3-hydroxy-4-isocyanopent-3-en-2-one is [C-]#[N+]/C(C)=C(\O)C(C)=O.
What is the InChIKey of (Z)-3-hydroxy-4-isocyanopent-3-en-2-one?
The InChIKey is XGIKLLKSYNRZED-XQRVVYSFSA-N. The full InChI is InChI=1S/C6H7NO2/c1-4(7-3)6(9)5(2)8/h9H,1-2H3/b6-4-.
What are the key properties of (Z)-3-hydroxy-4-isocyanopent-3-en-2-one?
(Z)-3-hydroxy-4-isocyanopent-3-en-2-one has a molecular weight of 125.13 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-4-isocyanopent-3-en-2-one is sourced from PubChem (CID 22977822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).