2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one

C6H3Cl2NO2 — CID 137181042

IUPAC2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one
SMILES[H]/N=C/C1=C(O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C6H3Cl2NO2/c7-3-4(8)6(11)2(1-9)5(3)10/h1,9-10H/b9-1+
InChIKeyFUTPMGBBUZTFIL-XLUWADSXSA-N
MW192.00 g/mol
LogP1.72
Rot. Bonds1

About 2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one

2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one (PubChem CID 137181042) has the molecular formula C6H3Cl2NO2 and a molecular weight of 192.00 g/mol. Its IUPAC name is 2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one
PubChem CID137181042
Molecular FormulaC6H3Cl2NO2
Molecular Weight192.00 g/mol
Exact Mass190.95
IUPAC Name2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one
SMILES[H]/N=C/C1=C(O)C(Cl)=C(Cl)C1=O
InChIInChI=1S/C6H3Cl2NO2/c7-3-4(8)6(11)2(1-9)5(3)10/h1,9-10H/b9-1+
InChIKeyFUTPMGBBUZTFIL-XLUWADSXSA-N
XLogP1.72
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.00
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one?
The IUPAC name of 2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one (CID 137181042) is 2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one is [H]/N=C/C1=C(O)C(Cl)=C(Cl)C1=O.
What is the InChIKey of 2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one?
The InChIKey is FUTPMGBBUZTFIL-XLUWADSXSA-N. The full InChI is InChI=1S/C6H3Cl2NO2/c7-3-4(8)6(11)2(1-9)5(3)10/h1,9-10H/b9-1+.
What are the key properties of 2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one?
2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one has a molecular weight of 192.00 g/mol, XLogP of 1.72, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-hydroxy-5-methanimidoylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 137181042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).