2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione

C17H9ClO4 — CID 126397583

IUPAC2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc3c(cc2Cl)OCO3)C(=O)c2ccccc21
InChIInChI=1S/C17H9ClO4/c18-13-7-15-14(21-8-22-15)6-9(13)5-12-16(19)10-3-1-2-4-11(10)17(12)20/h1-7H,8H2
InChIKeyUSNNMMAUBPGCDY-UHFFFAOYSA-N
MW312.71 g/mol
LogP3.53
Rot. Bonds1

About 2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione

2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione (PubChem CID 126397583) has the molecular formula C17H9ClO4 and a molecular weight of 312.71 g/mol. Its IUPAC name is 2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
PubChem CID126397583
Molecular FormulaC17H9ClO4
Molecular Weight312.71 g/mol
Exact Mass312.02
IUPAC Name2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione
SMILESO=C1C(=Cc2cc3c(cc2Cl)OCO3)C(=O)c2ccccc21
InChIInChI=1S/C17H9ClO4/c18-13-7-15-14(21-8-22-15)6-9(13)5-12-16(19)10-3-1-2-4-11(10)17(12)20/h1-7H,8H2
InChIKeyUSNNMMAUBPGCDY-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione?
The IUPAC name of 2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione (CID 126397583) is 2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione?
The canonical SMILES for 2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione is O=C1C(=Cc2cc3c(cc2Cl)OCO3)C(=O)c2ccccc21.
What is the InChIKey of 2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione?
The InChIKey is USNNMMAUBPGCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClO4/c18-13-7-15-14(21-8-22-15)6-9(13)5-12-16(19)10-3-1-2-4-11(10)17(12)20/h1-7H,8H2.
What are the key properties of 2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione?
2-[(6-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-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]indene-1,3-dione is sourced from PubChem (CID 126397583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).