2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione

C17H9ClO4 — CID 7922038

IUPAC2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc(Cl)c3c(c2)OCO3)C(=O)c2ccccc21
InChIInChI=1S/C17H9ClO4/c18-13-6-9(7-14-17(13)22-8-21-14)5-12-15(19)10-3-1-2-4-11(10)16(12)20/h1-7H,8H2
InChIKeyZDQQEHWSNJSDQZ-UHFFFAOYSA-N
MW312.71 g/mol
LogP3.53
Rot. Bonds1

About 2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione

2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione (PubChem CID 7922038) has the molecular formula C17H9ClO4 and a molecular weight of 312.71 g/mol. Its IUPAC name is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
PubChem CID7922038
Molecular FormulaC17H9ClO4
Molecular Weight312.71 g/mol
Exact Mass312.02
IUPAC Name2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc(Cl)c3c(c2)OCO3)C(=O)c2ccccc21
InChIInChI=1S/C17H9ClO4/c18-13-6-9(7-14-17(13)22-8-21-14)5-12-15(19)10-3-1-2-4-11(10)16(12)20/h1-7H,8H2
InChIKeyZDQQEHWSNJSDQZ-UHFFFAOYSA-N
XLogP3.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylidene]indene-1,3-dione
CID 9353065
(2E)-2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 9185680
2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
CID 126397583
(3E)-6-chloro-3-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-1H-indol-2-one
CID 9185747
2-[(3-chloro-4,5-dihydroxyphenyl)methylidene]indene-1,3-dione
CID 9185263
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338
4-chloro-6-[(E)-3-chlorobut-1-enyl]-1,3-benzodioxole
CID 130539083
(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 9394397
(4Z)-4-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 9394541
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
3-[(4Z)-4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylidene]-1,3-dioxoisoquinolin-2-yl]propanoic acid
CID 9041682
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 9185025

Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione (CID 7922038) is 2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2cc(Cl)c3c(c2)OCO3)C(=O)c2ccccc21.
What is the InChIKey of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione?
The InChIKey is ZDQQEHWSNJSDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClO4/c18-13-6-9(7-14-17(13)22-8-21-14)5-12-15(19)10-3-1-2-4-11(10)16(12)20/h1-7H,8H2.
What are the key properties of 2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione?
2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione has a molecular weight of 312.71 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 7922038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).