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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Related Compounds

5-methyl-3H-indene-1,2-dione
CID 20530104
6-chloro-2-methylidene-3,4-dihydronaphthalen-1-one
CID 84619132
(2Z)-5-chloro-2-[(2-hydroxyethylamino)methylidene]-3H-inden-1-one
CID 70634125
3,6-dichlorophenanthrene-9,10-dione
CID 15371518
azane;3-chlorobicyclo[4.1.0]hepta-1(6),2,4-triene
CID 66993056
(4E)-4-(6-chloro-3-oxo-1H-inden-2-ylidene)-2,1-benzoxazol-5-one
CID 58218916
7-chloro-3,4-dihydro-1H-naphthalen-2-one
CID 4065216
6-chloro-3,3-dimethyl-2,4-dihydronaphthalen-1-one
CID 84621207
2-chloro-7-methyl-10H-anthracen-9-one
CID 11806832
(2Z)-5-chloro-2-[(2-methylpyrazol-3-yl)methylidene]-3H-inden-1-one
CID 86771430
2,7-dichloro-9H-fluorene-4-carboxylic acid
CID 86222541
(2E)-6-chloro-2-hydroxyimino-3H-inden-1-one
CID 91621228

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).