(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one

C16H10ClNO3 — CID 2487183

IUPAC(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClNO3/c17-10-2-3-11-12(16(19)18-13(11)7-10)5-9-1-4-14-15(6-9)21-8-20-14/h1-7H,8H2,(H,18,19)/b12-5-
InChIKeyFQRJJMIUDWZEGS-XGICHPGQSA-N
MW299.71 g/mol
LogP3.56
Rot. Bonds1

About (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one (PubChem CID 2487183) has the molecular formula C16H10ClNO3 and a molecular weight of 299.71 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one
PubChem CID2487183
Molecular FormulaC16H10ClNO3
Molecular Weight299.71 g/mol
Exact Mass299.03
IUPAC Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one
SMILESO=C1Nc2cc(Cl)ccc2/C1=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10ClNO3/c17-10-2-3-11-12(16(19)18-13(11)7-10)5-9-1-4-14-15(6-9)21-8-20-14/h1-7H,8H2,(H,18,19)/b12-5-
InChIKeyFQRJJMIUDWZEGS-XGICHPGQSA-N
XLogP3.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one?
The IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one (CID 2487183) is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one?
The canonical SMILES for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one is O=C1Nc2cc(Cl)ccc2/C1=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one?
The InChIKey is FQRJJMIUDWZEGS-XGICHPGQSA-N. The full InChI is InChI=1S/C16H10ClNO3/c17-10-2-3-11-12(16(19)18-13(11)7-10)5-9-1-4-14-15(6-9)21-8-20-14/h1-7H,8H2,(H,18,19)/b12-5-.
What are the key properties of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one?
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one has a molecular weight of 299.71 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chloro-1H-indol-2-one is sourced from PubChem (CID 2487183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).