5-chloro-3H-indene-1,2-dione

C9H5ClO2 — CID 11074006

IUPAC5-chloro-3H-indene-1,2-dione
SMILESO=C1Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C9H5ClO2/c10-6-1-2-7-5(3-6)4-8(11)9(7)12/h1-3H,4H2
InChIKeySWHCHEDYHQTQNZ-UHFFFAOYSA-N
MW180.59 g/mol
LogP1.65
Rot. Bonds

About 5-chloro-3H-indene-1,2-dione

5-chloro-3H-indene-1,2-dione (PubChem CID 11074006) has the molecular formula C9H5ClO2 and a molecular weight of 180.59 g/mol. Its IUPAC name is 5-chloro-3H-indene-1,2-dione.

Molecular Properties

Compound Name5-chloro-3H-indene-1,2-dione
PubChem CID11074006
Molecular FormulaC9H5ClO2
Molecular Weight180.59 g/mol
Exact Mass180.00
IUPAC Name5-chloro-3H-indene-1,2-dione
SMILESO=C1Cc2cc(Cl)ccc2C1=O
InChIInChI=1S/C9H5ClO2/c10-6-1-2-7-5(3-6)4-8(11)9(7)12/h1-3H,4H2
InChIKeySWHCHEDYHQTQNZ-UHFFFAOYSA-N
XLogP1.65
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.59
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3H-indene-1,2-dione?
The IUPAC name of 5-chloro-3H-indene-1,2-dione (CID 11074006) is 5-chloro-3H-indene-1,2-dione.
What is the SMILES notation for 5-chloro-3H-indene-1,2-dione?
The canonical SMILES for 5-chloro-3H-indene-1,2-dione is O=C1Cc2cc(Cl)ccc2C1=O.
What is the InChIKey of 5-chloro-3H-indene-1,2-dione?
The InChIKey is SWHCHEDYHQTQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClO2/c10-6-1-2-7-5(3-6)4-8(11)9(7)12/h1-3H,4H2.
What are the key properties of 5-chloro-3H-indene-1,2-dione?
5-chloro-3H-indene-1,2-dione has a molecular weight of 180.59 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3H-indene-1,2-dione is sourced from PubChem (CID 11074006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).