10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one

C14H7ClO4 — CID 162671341

IUPAC10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one
SMILESO=c1oc2ccc3c(c2c2cc(Cl)ccc12)OCO3
InChIInChI=1S/C14H7ClO4/c15-7-1-2-8-9(5-7)12-10(19-14(8)16)3-4-11-13(12)18-6-17-11/h1-5H,6H2
InChIKeyITYDJKITADPKCK-UHFFFAOYSA-N
MW274.66 g/mol
LogP3.33
Rot. Bonds

About 10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one

10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one (PubChem CID 162671341) has the molecular formula C14H7ClO4 and a molecular weight of 274.66 g/mol. Its IUPAC name is 10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one.

Molecular Properties

Compound Name10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one
PubChem CID162671341
Molecular FormulaC14H7ClO4
Molecular Weight274.66 g/mol
Exact Mass274.00
IUPAC Name10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one
SMILESO=c1oc2ccc3c(c2c2cc(Cl)ccc12)OCO3
InChIInChI=1S/C14H7ClO4/c15-7-1-2-8-9(5-7)12-10(19-14(8)16)3-4-11-13(12)18-6-17-11/h1-5H,6H2
InChIKeyITYDJKITADPKCK-UHFFFAOYSA-N
XLogP3.33
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.66
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one?
The IUPAC name of 10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one (CID 162671341) is 10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one.
What is the SMILES notation for 10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one?
The canonical SMILES for 10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one is O=c1oc2ccc3c(c2c2cc(Cl)ccc12)OCO3.
What is the InChIKey of 10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one?
The InChIKey is ITYDJKITADPKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClO4/c15-7-1-2-8-9(5-7)12-10(19-14(8)16)3-4-11-13(12)18-6-17-11/h1-5H,6H2.
What are the key properties of 10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one?
10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one has a molecular weight of 274.66 g/mol, XLogP of 3.33, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-[1,3]benzodioxolo[6,7-c]isochromen-7-one is sourced from PubChem (CID 162671341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).